1.0 2010-04-08 22:10:57 UTC 2019-11-26 03:09:11 UTC FDB013866 Cinereain Isolated from Botrytis cinerea on sunflower seed. Cinereain is found in cereals and cereal products. 10,11-Dihydro-8-(1-methylethyl)-11-(2-methylpropylidene)-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione, 9CI C18H21N3O3 327.3776 327.158291553 (4E)-4-(2-methylpropylidene)-7-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione (4E)-7-isopropyl-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione 117013-51-1 CC(C)\C=C1\NC(=O)C(C(C)C)N2C(=O)C3=C(OC=CC=C3)N=C12 InChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+ CCHUDPANZXHQCS-UKTHLTGXSA-N belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Pyrimidones Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aromatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Vinylogous esters Aromatic heteropolycyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrimidone Secondary carboxylic acid amide Vinylogous ester logp 2.53 ALOGPS logs -3.34 ALOGPS solubility 1.50e-01 g/l ALOGPS melting_point Mp 201-203° logp 2.12 ChemAxon pka_strongest_acidic 12.22 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac (4E)-4-(2-methylpropylidene)-7-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione ChemAxon average_mass 327.3776 ChemAxon mono_mass 327.158291553 ChemAxon smiles CC(C)\C=C1\NC(=O)C(C(C)C)N2C(=O)C3=C(OC=CC=C3)N=C12 ChemAxon formula C18H21N3O3 ChemAxon inchi InChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+ ChemAxon inchikey CCHUDPANZXHQCS-UKTHLTGXSA-N ChemAxon polar_surface_area 71 ChemAxon refractivity 102.78 ChemAxon polarizability 34.76 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22425 Specdb::CMs 168117 Specdb::MsMs 65919 Specdb::MsMs 65920 Specdb::MsMs 65921 Specdb::MsMs 123369 Specdb::MsMs 123370 Specdb::MsMs 123371 Specdb::MsMs 2313998 Specdb::MsMs 2313999 Specdb::MsMs 2314000 Specdb::MsMs 2620814 Specdb::MsMs 2620815 Specdb::MsMs 2620816 HMDB35218 #<Reference:0x000055ce325dcec8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic