57328656 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 17 8 8 7 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 11 11 12 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 18 12 21 13 22 8 14 10 14 10 27 28 8 9 10 11 12 23 13 24 13 15 16 17 18 25 19 26 20 20 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 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 10.7282 2.868 2.868 6.3981 7.2641 6.3981 5.532 5.532 4.6381 6.3981 4.6381 3.732 3.732 7.2641 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 2 2.8718 4.6453 4.6453 8.9962 7.5932 6.935 5.8611 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 0.405 -1.1192 0.9292 0.905 -0.595 -2.095 -0.595 0.405 -1.1297 -1.095 0.9397 -0.6158 0.4258 0.405 0.905 0.405 1.905 0.905 2.405 1.905 -0.6225 1.9291 -1.7496 1.5596 -0.215 2.215 -2.405 -2.405 3.025 2.215 -0.0844 -0.3146 -1.1606 1.9268 2.5491 1.9315 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 7 8 9 11 12 15 15 16 17 18 19 8 14 10 14 8 9 10 11 12 13 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C0E819F2233F6F6481400A003266264008288292127A009982036EE988D2EA2C5FBDB84342A6EC01BCAE827B0D0130E20400122000240004080024400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chlorophenyl)-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14ClN3O2/c1-21-13-7-11-12(8-14(13)22-2)19-16(20-15(11)18)9-4-3-5-10(17)6-9/h3-8H,1-2H3,(H2,18,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYERNXVMMCWYEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.0774544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.75 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)Cl)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)Cl)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.0774544 22 0 0 0 0 0 0 0 1 -1