68974100 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 43 44 45 46 8 7 7 7 7 7 7 6 6 6 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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 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 23 24 25 25 26 26 27 27 28 23 8 9 12 9 11 14 16 37 10 16 16 22 24 27 10 11 13 15 29 30 31 32 33 34 35 18 19 22 36 20 21 23 20 38 21 39 40 41 42 24 25 26 43 28 44 28 45 46 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 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 2 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 11.5054 3.6636 3.4945 8.0413 6.3092 7.1753 13.2375 4.5772 2.9945 5.4432 4.4727 3.4557 2 8.9073 5.4432 7.1753 10.6394 8.9073 9.7734 9.7734 10.6394 6.3092 11.5054 12.3714 12.3714 13.2375 14.1035 14.1035 4.9334 4.0622 3.3268 2.8493 2.0648 1.3834 1.9352 4.9063 8.0413 8.3704 9.7734 9.7734 11.1763 6.3092 11.8345 13.2375 14.6404 14.6404 2.1012 -0.492 -2.1012 -0.8988 -0.8988 0.6012 1.1012 -0.8988 -1.2352 -0.3988 -1.8933 0.4861 -1.1307 -0.3988 0.6012 -0.3988 0.6012 0.6012 -0.8988 1.1012 -0.3988 1.1012 1.1012 0.6012 -0.3988 -0.8988 0.6012 -0.3988 -2.3082 0.615 1.0926 0.3572 -0.5141 -1.0659 -1.7473 0.9112 -1.5188 0.9112 -1.5188 1.7212 -0.7088 1.7212 -0.7088 -1.5188 0.9112 -0.7088 8 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 5 5 6 6 7 7 8 10 14 14 15 17 17 18 19 24 25 26 27 8 9 9 11 10 16 16 22 24 27 11 15 18 19 22 20 21 20 21 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C588000000000000001FC00001E00100000000C0CC19F043FD097CC1000A803B677640082802D3712A009D821B874D88868F2C0DDF1942508689002C8C9A71889C09E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(2-pyridyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(2,3-dimethyl-4-imidazolyl)-2-pyrimidinyl]amino]phenyl]-(2-pyridinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-pyridin-2-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(2-pyridyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N6O/c1-14-24-13-19(27(14)2)17-10-12-23-21(26-17)25-16-8-6-15(7-9-16)20(28)18-5-3-4-11-22-18/h3-13H,1-2H3,(H,23,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQFRPCCALAGDPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.15420922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.15420922 28 0 0 0 0 0 0 0 1 -1