69833703 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 38 39 40 41 42 8 7 7 7 7 7 7 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 19 19 20 21 22 24 24 24 23 8 9 12 9 11 10 16 14 16 33 16 20 23 24 39 10 11 13 15 25 26 27 28 29 30 31 18 19 20 32 21 22 23 21 34 22 35 38 36 37 40 41 42 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 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 32 33 34 35 36 37 38 39 40 41 42 11.5054 3.6636 3.4945 6.3092 8.0413 7.1753 12.3714 4.5772 2.9945 5.4432 4.4727 3.4557 2 8.9073 5.4432 7.1753 10.6394 9.7734 8.9073 6.3092 10.6394 9.7734 11.5054 13.2375 4.9334 4.0622 3.3268 2.8493 2.0648 1.3834 1.9352 4.9063 8.0413 9.7734 8.3704 11.1763 9.7734 6.3092 12.3714 13.5475 13.7744 12.9275 2.1012 -0.492 -2.1012 -0.8988 -0.8988 0.6012 0.6012 -0.8988 -1.2352 -0.3988 -1.8933 0.4861 -1.1307 -0.3988 0.6012 -0.3988 0.6012 -0.8988 0.6012 1.1012 -0.3988 1.1012 1.1012 1.1012 -2.3082 0.615 1.0926 0.3572 -0.5141 -1.0659 -1.7473 0.9112 -1.5188 -1.5188 0.9112 -0.7088 1.7212 1.7212 -0.0188 0.5643 1.4112 1.6382 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 8 10 14 14 15 17 17 18 19 8 9 9 11 10 16 16 20 11 15 18 19 20 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003C400000000000000001F000001E00100000000C08C19F043FD097CC1000A8033777740082802D3512A009D8A13874D88868B2C0DDD1942508689202C8C9A71889009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(2,3-dimethyl-4-imidazolyl)-2-pyrimidinyl]amino]-N-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18N6O/c1-11-20-10-15(23(11)3)14-8-9-19-17(22-14)21-13-6-4-12(5-7-13)16(24)18-2/h4-10H,1-3H3,(H,18,24)(H,19,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDDURTXKKBIAJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.15420922 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18N6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.15420922 24 0 0 0 0 0 0 0 1 -1