5309919 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 29 30 31 8 7 7 7 7 6 6 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 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 18 18 18 12 6 12 20 7 12 21 7 8 19 9 10 11 13 18 15 22 16 23 14 24 14 25 26 17 27 17 28 19 29 30 31 2 1 1 1 1 1 1 1 2 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 29 30 31 4.5981 2.866 3.732 5.4641 2.866 2.866 4.5981 6.3301 2 3.732 4.5981 3.732 6.3301 5.4641 2 3.732 2.866 7.1962 2.866 2.3291 3.1951 1.4631 4.269 4.0611 6.8671 5.4641 1.4631 4.269 6.8862 7.7331 7.5062 0.75 0.75 2.25 2.25 -4.25 -0.25 2.75 2.75 -0.75 -0.75 3.75 1.25 3.75 4.25 -1.75 -1.75 -2.25 2.25 -3.25 1.06 2.56 -0.44 -0.44 4.06 4.06 4.87 -2.06 -2.06 1.7131 1.94 2.7869 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 10 11 13 15 16 7 8 9 10 11 13 15 16 14 14 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08811E0033F092C81000B80726627400A2802921022009982030649888A0E2C09191842008689502C8C82F1080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-cyanophenyl)-3-(6-methyl-2-pyridyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-cyanophenyl)-3-(6-methylpyridin-2-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-cyanophenyl)-3-(6-methylpyridin-2-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-cyanophenyl)-3-(6-methylpyridin-2-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-cyanophenyl)-3-(6-methyl-2-pyridyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N4O/c1-10-3-2-4-13(16-10)18-14(19)17-12-7-5-11(9-15)6-8-12/h2-8H,1H3,(H2,16,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SKODVSVEXUYNGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.10111102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)NC(=O)NC2=CC=C(C=C2)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)NC(=O)NC2=CC=C(C=C2)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.10111102 19 0 0 0 0 0 0 0 1 -1