63353488 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 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 7 10 9 10 9 14 24 5 6 7 18 6 19 20 21 22 8 9 23 11 12 13 15 25 16 26 27 28 29 17 30 17 31 32 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 4.732 5.5981 4.732 3 2 2.5 3.866 3.866 4.732 5.5981 6.4641 7.3301 6.4641 5.5981 8.1962 7.3301 8.1962 2.8395 1.8923 1.4174 2.025 2.975 3.3291 4.1951 7.3301 5.9272 5.9081 6.135 5.2881 8.7331 7.3301 8.7331 -1 0.5 2 -1 -1 -1.866 -0.5 0.5 1 -0.5 -1 -0.5 -2 2.5 -1 -2.5 -2 -0.4011 -0.3894 -1.212 -2.2646 -2.2646 0.81 2.31 0.12 -2.31 1.9631 2.81 3.0369 -0.69 -3.12 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 8 11 11 12 13 15 16 7 10 9 10 8 9 12 13 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 246 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300000000000000000000000018000000000000003C400000000000000001C000001C00100000000D08811F0433B096C81000A003266264008280292102A00998A03864988828A2C0D9D1842408689002C8C8271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-N-methyl-2-phenyl-pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-N-methyl-2-phenyl-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-<I>N</I>-methyl-2-phenylpyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-N-methyl-2-phenylpyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-cyclopropyl-N-methyl-2-phenyl-pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-cyclopropyl-2-phenyl-pyrimidin-4-yl)-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H15N3/c1-15-13-9-12(10-7-8-10)16-14(17-13)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLWXSLAQAUNWFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 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 CNC1=NC(=NC(=C1)C2CC2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=NC(=NC(=C1)C2CC2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.8 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