24894087 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 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 11 13 14 15 13 15 14 15 4 6 9 5 16 7 10 8 17 8 18 19 20 21 22 12 12 13 14 23 24 25 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 3 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 2.866 4.5981 2.866 2.866 3.732 3.732 4.5981 4.5981 2 3.732 3.732 3.732 2.866 4.5981 3.732 2.3291 3.732 5.135 5.135 1.69 1.4631 2.31 2.3291 5.135 3.732 3 3 -3 -2 -1.5 -3.5 -2 -3 -3.5 -0.5 1.5 0.5 2 2 3.5 -1.69 -4.12 -1.69 -3.31 -2.9631 -3.81 -4.0369 1.69 1.69 4.12 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 5 6 7 11 11 13 15 14 15 4 6 5 7 8 8 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C07300000000000000000000000000000000000000003C400000000000000001C000001C00000000000C00C11A043F9096081000E012306764088280293100A009D8202844988828A2C059508424082880024888270080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(m-tolyl)ethynyl]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(3-methylphenyl)ethynyl]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(3-methylphenyl)ethynyl]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(3-methylphenyl)ethynyl]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(3-methylphenyl)ethynyl]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(m-tolyl)ethynyl]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDWDORGIXVCIQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.084398327 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C#CC2=CN=CN=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C#CC2=CN=CN=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.084398327 15 0 0 0 0 0 0 0 1 -1