70137772 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 32 33 34 35 36 37 8 7 7 7 7 7 6 6 6 6 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 16 7 9 10 8 9 10 15 10 19 9 29 30 8 11 12 13 25 14 26 14 27 28 16 18 17 20 21 19 31 32 22 33 23 34 24 35 24 36 37 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 2.9854 4.6783 4.6783 4.3211 5.9674 6.2619 3.732 3.732 5.2619 4.9889 2.866 2.866 2 2 4.6318 3.9639 4.2746 5.6103 6.2781 3.6067 5.2531 3.9174 5.5637 4.8959 2.866 2.866 1.4631 1.4631 6.5719 6.5719 5.8029 6.8848 3 5.6671 3.5033 6.1704 5.0885 0.9652 -2.2182 -3.8277 -0.5234 -1.0615 -3.023 -2.523 -3.523 -3.023 -1.2677 -2.023 -4.023 -2.523 -3.523 0.4271 1.1714 2.1219 0.6333 -0.111 2.8662 2.3282 3.8168 3.2787 4.023 -1.403 -4.643 -2.213 -3.833 -3.5599 -2.486 1.2226 0.0169 2.7384 1.8667 4.2782 3.4065 4.6123 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 7 8 11 12 13 15 17 17 18 20 21 22 23 7 9 8 9 10 15 10 19 8 11 12 13 14 14 18 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA0000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C0CC19E043DD0B74C1000A803B477640082802D3712A009D821B874D88868B2C0DDF194250868800248C9A71C88808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-amino-1-benzimidazolyl)-4-pyrimidinyl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-azanylbenzimidazol-1-yl)pyrimidin-4-yl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13N5O/c19-17-21-13-8-4-5-9-15(13)23(17)18-20-11-10-14(22-18)16(24)12-6-2-1-3-7-12/h1-11H,(H2,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QOLVARBKPHKBTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.11201006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=NC(=NC=C2)N3C4=CC=CC=C4N=C3N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=NC(=NC=C2)N3C4=CC=CC=C4N=C3N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.11201006 24 0 0 0 0 0 0 0 1 -1