17938637 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 40 41 42 17 8 8 7 7 7 6 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 14 14 16 16 16 17 17 18 18 19 20 21 21 22 23 23 23 24 24 24 20 13 23 15 24 7 9 10 7 19 11 19 8 11 12 16 25 26 17 18 14 13 27 15 15 28 29 30 31 20 32 21 33 34 22 22 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 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 37 38 39 40 41 42 8.0437 2.866 2.866 6.3465 7.2641 6.358 6.358 5.4641 5.4747 7.2067 5.4641 4.5981 3.732 4.5981 3.732 5.4632 7.1951 8.0784 7.2641 8.0553 8.9386 8.927 2 2.866 5.2694 4.863 4.5981 4.5981 4.8432 5.456 6.0831 6.6546 8.0856 7.7998 9.4791 9.4604 2.31 1.4631 1.69 3.486 2.866 2.246 -3.5272 0.5272 2.5272 -0.5074 1.0064 2.5619 0.4926 1.0272 -0.9973 -1.0174 2.0272 0.5272 1.0272 2.5272 2.0272 -1.9973 -2.0173 -0.5274 2.048 -2.5273 -1.0374 -2.0373 1.0272 3.5272 -0.4123 -1.0979 -0.0928 3.1472 -1.9901 -2.6172 -2.0044 -2.3211 0.0925 2.3601 -0.7336 -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 5 5 6 6 7 8 8 10 10 11 12 13 14 17 18 20 21 7 19 11 19 8 11 12 17 18 14 13 15 15 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 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 0 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 00000371E07B30000400000000000000000000000000000000003C6080000000000000B1F400001E02000000000C0EC19E2637F6F7081400A003266364008288293127A009D8203EEE988D2EE2C5FBDB84342A6EC01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-N-ethyl-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-N-ethyl-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-chlorophenyl)-<I>N</I>-ethyl-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-N-ethyl-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-N-ethyl-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)-ethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18ClN3O2/c1-4-22(13-7-5-6-12(19)8-13)18-14-9-16(23-2)17(24-3)10-15(14)20-11-21-18/h5-11H,4H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QEKVMLIDJJUYJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.1087545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C1=CC(=CC=C1)Cl)C2=NC=NC3=CC(=C(C=C32)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C1=CC(=CC=C1)Cl)C2=NC=NC3=CC(=C(C=C32)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.1087545 24 0 0 0 0 0 0 0 1 -1