316963 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 12 5 7 18 5 12 5 6 16 17 8 9 10 11 13 19 14 20 12 21 22 23 24 15 25 15 26 27 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 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 6.3301 6.3301 5.4641 4.5981 5.4641 3.732 7.1962 3.732 2.866 7.1962 8.0622 6.3301 2.866 2 2 4.1996 4.9966 6.3301 4.269 2.866 7.7331 7.7522 8.5991 8.3722 2.866 1.4631 1.4631 1.81 -1.19 0.31 -1.19 -0.69 -0.69 -0.69 0.31 -1.19 0.31 -1.19 0.81 0.81 -0.69 0.31 -1.665 -1.665 -1.81 0.62 -1.81 0.62 -1.7269 -1.5 -0.6531 1.43 -1 0.62 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 7 8 9 10 13 14 5 7 5 12 8 9 10 13 14 12 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 312 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0732000000000000000000000000000000000000000304000000000000000010000001E00100000000C08819800330082C00000A802277274008200012002000988003000C80820228099118420002090008889471080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-benzyl-6-methyl-1H-pyrimidin-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-methyl-2-(phenylmethyl)-1H-pyrimidin-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-benzyl-6-methyl-1H-pyrimidin-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-methyl-2-(phenylmethyl)-1H-pyrimidin-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-benzyl-6-methyl-1H-pyrimidin-4-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H12N2O/c1-9-7-12(15)14-11(13-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DTAMCJGTKKZYAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 200.094963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H12N2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 200.23648 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N=C(N1)CC2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N=C(N1)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 41.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 200.094963 15 0 0 0 0 0 0 0 1 3