60071153 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 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 3 3 4 4 5 5 5 6 6 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 8 14 23 7 8 7 12 20 21 6 7 10 11 13 9 12 15 16 22 17 25 24 26 27 28 18 19 29 30 31 17 32 33 20 34 21 35 36 37 1 1 1 1 2 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 2.866 4.5981 5.4641 2.866 6.3301 6.3301 5.4641 3.732 3.732 7.1962 7.1962 4.5981 5.4641 2.866 2.866 8.0622 8.0622 3.732 2 3.732 2 7.1962 2.3291 4.5981 7.1962 5.1541 4.9272 5.7741 3.176 2.3291 2.556 8.5991 8.5991 4.269 1.4631 4.269 1.4631 0.5 0.5 2 -2.5 0.5 -0.5 1 1 2 1 -1 2.5 -1 -0.5 2.5 0.5 -0.5 -1 -1 -2 -2 1.62 0.81 3.12 -1.62 -0.4631 -1.31 -1.5369 3.0369 2.81 1.9631 0.81 -0.81 -0.69 -0.69 -2.31 -2.31 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 6 8 9 10 11 14 14 16 18 19 7 8 7 12 20 21 6 10 11 9 12 16 17 18 19 17 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00100000000C08C11B043FF096C81000A002366764008280293102A009D8203864988828E2C0D9D1842408689002C8C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-(o-tolyl)-N-(4-pyridyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-(2-methylphenyl)-N-pyridin-4-yl-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-(2-methylphenyl)-<I>N</I>-pyridin-4-ylpyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-(2-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2-(2-methylphenyl)-N-pyridin-4-yl-pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-methyl-2-(o-tolyl)pyrimidin-4-yl]-(4-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N4/c1-12-5-3-4-6-15(12)17-19-11-13(2)16(21-17)20-14-7-9-18-10-8-14/h3-11H,1-2H3,(H,18,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PHXPGVITQKBTMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.137496527 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=NC=C(C(=N2)NC3=CC=NC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=NC=C(C(=N2)NC3=CC=NC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.137496527 21 0 0 0 0 0 0 0 1 -1