25138013 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 38 39 8 8 7 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 20 39 24 8 13 26 9 11 27 11 13 13 23 24 37 38 10 14 17 18 12 25 19 15 24 16 28 16 29 30 20 31 21 32 23 33 22 22 34 35 36 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 33 34 35 36 37 38 39 2.866 11.5263 8.0622 4.5981 6.3301 7.1962 12.3923 8.9282 3.732 9.7942 5.4641 10.6603 7.1962 8.9282 10.6603 9.7942 3.732 2.866 5.4641 2.866 2 2 6.3301 11.5263 9.7942 8.0622 4.5981 8.3913 11.1972 9.7942 4.269 2.866 4.9272 1.4631 1.4631 6.3301 12.9292 12.3923 2.3291 1.845 -2.155 -1.155 -1.155 -1.155 0.345 -0.655 -0.655 -0.655 -1.155 -0.655 -0.655 -0.655 0.345 0.345 0.845 0.345 -1.155 0.345 0.845 -0.655 0.345 0.845 -1.155 -1.775 -1.775 -1.775 0.655 0.655 1.465 0.655 -1.775 0.655 -0.965 0.655 1.465 -0.965 -0.035 2.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 9 10 11 12 14 15 17 18 19 20 21 11 13 13 23 10 14 17 18 12 19 15 16 16 20 21 23 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BB0000000000000000000000000000000000000003C608000000000000001D000001E00100800000C0CC19A043DF696C81200A802377774008280293522A009D8213E6CD8882EF2C2DDD38475086ED01BC8D9A79CD8038E00000042000000000000008400000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(3-hydroxyanilino)-2-pyrimidinyl]amino]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-[(3-hydroxyphenyl)amino]pyrimidin-2-yl]amino]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H15N5O2/c18-16(24)11-3-1-4-12(9-11)21-17-19-8-7-15(22-17)20-13-5-2-6-14(23)10-13/h1-10,23H,(H2,18,24)(H2,19,20,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PORARHJSZZARST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.12257474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H15N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=CC(=CC=C3)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=CC(=CC=C3)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.12257474 24 0 0 0 0 0 0 0 1 -1