69491763 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 9 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 15 15 16 17 17 18 18 19 20 21 22 22 22 23 23 23 19 20 12 22 14 23 10 15 26 9 16 10 16 9 10 11 13 12 24 14 14 25 17 18 29 19 27 20 28 21 21 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 8.0437 9.8104 2.866 2.866 6.3465 6.358 7.2641 5.4641 5.4641 6.358 4.5981 3.732 4.5981 3.732 7.2067 7.2641 7.1951 8.0784 8.0553 8.9386 8.927 2 2.866 4.5981 4.5981 5.806 6.6546 8.0856 7.7998 9.4604 2.31 1.4631 1.69 3.486 2.866 2.246 -3.5272 -0.5474 0.5272 2.5272 -0.5074 2.5619 1.0064 1.0272 2.0272 0.4926 0.5272 1.0272 2.5272 2.0272 -1.0174 2.048 -2.0173 -0.5274 -2.5273 -1.0374 -2.0373 1.0272 3.5272 -0.0928 3.1472 -0.8112 -2.3211 0.0925 2.3601 -2.3535 1.5642 1.3372 0.4903 3.5272 4.1472 3.5272 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 9 11 12 13 15 15 17 18 19 20 9 16 10 16 9 10 11 13 12 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 392 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B31000400000000000000000000000000000000003C6080000000000000B1F400001F02100000000C0E819E2E37F6F6C81400A003266364008288293127A001D8203EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloro-5-fluoro-phenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloro-5-fluorophenyl)-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-chloro-5-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloro-5-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloranyl-5-fluoranyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chloro-5-fluoro-phenyl)-(6,7-dimethoxyquinazolin-4-yl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13ClFN3O2/c1-22-14-6-12-13(7-15(14)23-2)19-8-20-16(12)21-11-4-9(17)3-10(18)5-11/h3-8H,1-2H3,(H,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XMDSPVHULYPHBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.0680325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13ClFN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.74 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC(=C3)Cl)F)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC(=C3)Cl)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.0680325 23 0 0 0 0 0 0 0 1 -1