23724327 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 17 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 19 32 7 9 20 7 19 8 19 14 30 31 7 8 10 12 11 13 15 21 14 22 16 23 17 24 18 16 25 26 18 27 28 29 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 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 3.1014 3.2018 4.0678 3.2018 6.6659 2.3358 3.2018 2.3358 4.0678 1.4418 4.9338 1.4418 4.0678 5.7998 0.5357 0.5357 4.9338 5.7998 4.0678 2.6648 1.449 4.9338 1.449 3.5309 0 0 4.9338 6.3368 4.6047 7.2028 6.6659 4.1014 0 5.146 6.646 8.146 5.146 6.646 6.146 7.646 4.646 6.1114 5.146 8.1807 3.646 4.646 6.6252 7.6668 3.146 3.646 7.646 4.836 5.4914 5.766 8.8006 3.336 6.3131 7.9789 2.526 3.336 7.956 4.836 5.766 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 6 8 9 9 10 11 12 13 14 15 17 7 19 8 19 7 8 10 12 11 13 15 14 16 17 18 16 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 271 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07380000400000000000000000000000000000000003C6080000000000000B1F400001C00100000000C08811E0435F0F6C81000A003266364008280293102A009D8203864988828E2C0D9D1842408689002C8C8271080000E00000000040200000000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-quinazolin-4-ylbenzene-1,3-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-(4-quinazolinyl)benzene-1,3-diamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-<I>N</I>-quinazolin-4-ylbenzene-1,3-diamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-N-quinazolin-4-ylbenzene-1,3-diamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-quinazolin-4-ylbenzene-1,3-diamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-aminophenyl)-quinazolin-4-yl-amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N4.ClH/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14;/h1-9H,15H2,(H,16,17,18);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZANCZNJZPCTZCP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0828741 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13ClN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0828741 19 0 0 0 0 0 0 0 2 -1