68452263 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 8 8 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 14 15 16 16 17 17 18 18 19 20 21 21 22 20 37 23 12 13 28 8 13 13 19 23 35 36 8 9 10 16 14 24 15 25 14 15 23 17 18 26 27 19 29 20 30 21 31 32 22 22 33 34 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 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 12.9292 3.403 9.4651 7.7331 8.5991 2.5369 6.001 6.8671 5.135 6.001 4.269 10.3312 8.5991 4.269 5.135 6.8671 11.1972 10.3312 7.7331 12.0632 11.1972 12.0632 3.403 5.135 6.538 3.732 5.135 9.4651 6.3301 11.1972 9.7942 7.7331 11.1972 12.6002 2 2.5369 13.4662 0.25 -2.25 0.25 0.25 1.75 -0.75 0.25 0.75 0.75 -0.75 -0.75 0.75 0.75 0.25 -1.25 1.75 0.25 1.75 2.25 0.75 2.25 1.75 -1.25 1.37 -1.06 0.56 -1.87 -0.37 2.06 -0.37 2.06 2.87 2.87 2.06 -1.06 -0.13 0.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 10 11 11 12 12 16 17 18 20 21 8 13 13 19 9 10 16 14 15 14 15 17 18 19 20 21 22 22 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 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB0000000000000000000000000000000000000003C608000000000000001D000001E00100800000C0CC19E043DD696C81200A803357774008280293522A009D8213E6CD8882EB2C2DDD38475086ED01B48D9A798D8C38E40000002000000008000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-hydroxyanilino)-4-pyrimidinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N4O2/c18-16(23)12-6-4-11(5-7-12)15-8-9-19-17(21-15)20-13-2-1-3-14(22)10-13/h1-10,22H,(H2,18,23)(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQYBEUFJZOJUML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.11167570 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)O)NC2=NC=CC(=N2)C3=CC=C(C=C3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)O)NC2=NC=CC(=N2)C3=CC=C(C=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.11167570 23 0 0 0 0 0 0 0 1 -1