1473716 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 17 8 8 7 7 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 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 15 34 15 6 9 10 6 13 8 8 9 11 15 22 12 14 16 17 13 23 18 24 25 26 19 27 20 28 29 30 31 21 32 21 33 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 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 10.1279 5.1871 6.8335 4.5981 3.732 4.5981 6.1279 5.5443 5.5443 3.732 7.1279 2.866 2.866 3.732 5.855 7.6279 7.6279 2 8.6279 8.6279 9.1279 5.7369 2.3291 4.352 3.732 3.112 7.3179 7.3179 1.69 1.4631 2.31 8.9379 8.9379 5.3797 0.5444 -1.9551 -1.417 1.0444 -0.4556 0.0444 0.5444 -0.2603 1.3492 1.5444 0.5444 1.0444 0.0444 2.5444 -1.2108 -0.3216 1.4105 -0.4556 -0.3216 1.4105 0.5444 1.9385 1.3544 2.5444 3.1644 2.5444 -0.8585 1.9474 0.0814 -0.7656 -0.9925 -0.8585 1.9474 -2.5444 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 7 7 10 11 11 12 16 17 19 20 6 9 10 6 13 8 8 9 12 16 17 13 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30000400000000000000000000000001600000003C400000000000005801F000001E02000800000C0AC19F243FB89F0C1A00A80336F76C008280293507A009D821386ED8882E7AC1DFD18475886EC003C8D967BCC8E08E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(4-chlorophenyl)-2,4-dimethyl-pyrrolo[1,2-a]pyrimidine-8-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(4-chlorophenyl)-2,4-dimethyl-8-pyrrolo[1,2-a]pyrimidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(4-chlorophenyl)-2,4-dimethyl-pyrrolo[1,2-a]pyrimidine-8-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(4-chlorophenyl)-2,4-dimethyl-pyrrolo[1,2-a]pyrimidine-8-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4-11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBQMLOWLXLEWKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.0665554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.74 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC2=C(C(=CN12)C3=CC=C(C=C3)Cl)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC2=C(C(=CN12)C3=CC=C(C=C3)Cl)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.0665554 21 0 0 0 0 0 0 0 1 -1