1714530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 13 13 13 14 14 14 9 11 28 12 6 8 9 9 12 14 7 15 16 11 17 18 10 13 12 19 20 21 22 23 24 25 26 27 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2 5.4641 3.732 3.732 2.866 3.732 4.5981 4.5981 2.866 4.5981 4.5981 3.732 5.4641 2 3.1215 3.52 5.2087 4.8101 5.135 3.9875 4.386 5.1541 6.001 5.7741 2.31 1.4631 1.69 5.4641 0.31 -2.69 3.31 0.31 1.81 -0.69 -1.19 0.81 0.81 1.81 -2.19 2.31 0.31 2.31 -0.5823 -1.2726 -1.2977 -0.6074 2.12 -2.0823 -2.7726 -0.2269 0 0.8469 2.8469 2.62 1.7731 -3.31 8 8 8 8 8 8 4 4 5 5 8 10 8 9 9 12 10 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733000000000000000000000000000000000000000200000000000000000000000001E00000800000808E180060300030002008800255250008000000002000008000800408010000001000440000A07228001400000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-hydroxypropyl)-3,6-dimethyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-hydroxypropyl)-3,6-dimethylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-hydroxypropyl)-3,6-dimethylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,6-dimethyl-1-(3-oxidanylpropyl)pyrimidine-2,4-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-hydroxypropyl)-3,6-dimethyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H14N2O3/c1-7-6-8(13)10(2)9(14)11(7)4-3-5-12/h6,12H,3-5H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VEAAHWZZKBBVEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.100442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H14N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.21906 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N(C(=O)N1CCCO)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N(C(=O)N1CCCO)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 60.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.100442 14 0 0 0 0 0 0 0 1 1