63353520 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 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 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 14 14 15 16 17 17 17 7 9 9 10 10 26 27 5 6 7 18 6 19 20 21 22 8 10 23 11 12 13 15 24 16 25 15 16 17 28 29 30 31 32 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 4.732 5.5981 4.732 3 2 2.5 3.866 3.866 5.5981 4.732 6.4641 6.4641 7.3301 8.1962 7.3301 8.1962 9.0622 2.8395 1.8923 1.4174 2.025 2.975 3.3291 5.9272 7.3301 5.269 4.1951 7.3301 8.7331 8.7522 9.5991 9.3722 -0.905 0.595 2.095 -0.905 -0.905 -1.771 -0.405 0.595 -0.405 1.095 -0.905 -1.905 -0.405 -1.905 -2.405 -0.905 -2.405 -0.3061 -0.2944 -1.1171 -2.1696 -2.1696 0.905 -2.215 0.215 2.405 2.405 -3.025 -0.595 -2.9419 -2.715 -1.8681 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 8 11 11 12 13 14 14 7 9 9 10 8 10 12 13 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 256 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 1 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 00000371C07300000000000000000000000018000000000000003C400000000000000001C000001C00100000000D08811F0033B096481000A003266264008280292102A00998203064988828A2C0D9D1842408689002C8C8271080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-2-(p-tolyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-2-(4-methylphenyl)-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-2-(4-methylphenyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-2-(4-methylphenyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-2-(4-methylphenyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-cyclopropyl-2-(p-tolyl)pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H15N3/c1-9-2-4-11(5-3-9)14-16-12(10-6-7-10)8-13(15)17-14/h2-5,8,10H,6-7H2,1H3,(H2,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGWZXFXSOGMBBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.126597491 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H15N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NC(=CC(=N2)N)C3CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NC(=CC(=N2)N)C3CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.126597491 17 0 0 0 0 0 0 0 1 -1