3233811 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 8 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 1 1 2 2 2 3 3 4 4 5 5 5 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 21 21 21 18 21 6 13 14 6 8 7 8 6 7 10 11 9 15 17 12 22 16 23 16 30 24 25 26 27 28 29 18 31 32 19 33 20 20 34 35 36 37 38 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 8.9962 4.666 5.5321 4.666 3.8 4.666 3.8 5.5321 6.3981 2.9061 2.9061 2 5.5321 3.8 7.2641 2 6.3981 8.1301 7.2641 8.1301 9.8622 2.9132 2.9132 5.2221 6.069 5.8421 3.49 3.2631 4.11 1.4643 7.2641 1.4643 5.8612 7.2641 8.6671 10.1722 10.3991 9.5522 0.5 -2 -0.5 1 -0.5 -1 0.5 0.5 1 -1.0347 1.0347 -0.5208 -2.5 -2.5 0.5 0.5208 2 1 2.5 2 1 -1.6546 1.6546 -3.0369 -2.81 -1.9631 -1.9631 -2.81 -3.0369 -0.8329 -0.12 0.8329 2.31 3.12 2.31 0.4631 1.31 1.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 7 9 9 10 11 12 15 17 18 19 6 8 7 8 6 7 10 11 15 17 12 16 16 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0C819F0633F6F7081400A003266264008288292122A00998203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)-N,N-dimethyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)-N,N-dimethyl-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)-N,N-dimethylquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)-N,N-dimethyl-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(3-methoxyphenyl)quinazolin-4-yl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17N3O/c1-20(2)17-14-9-4-5-10-15(14)18-16(19-17)12-7-6-8-13(11-12)21-3/h4-11H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PQFIRGSFSRNTLR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)C3=CC(=CC=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)C3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 38.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.137162174 21 0 0 0 0 0 0 0 1 -1