12332652 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 2 2 2 3 3 4 4 4 5 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 8 5 6 8 5 10 9 21 31 9 11 12 8 10 13 22 23 14 15 16 17 24 18 25 20 26 19 27 28 29 30 19 32 20 33 34 35 36 37 38 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 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 4.666 5.5321 4.666 6.3981 5.5321 6.3981 3.8 4.666 6.3981 3.8 6.3981 7.2641 2.9061 2.9061 7.2641 5.5321 8.1301 2 8.1301 2 7.2641 6.6101 7.0087 7.2641 2.9132 2.9132 7.2641 5.2221 4.9951 5.8421 5.8612 8.6671 1.4643 8.6671 1.4643 7.5741 7.801 6.9541 -2 -0.5 1 2 0.5 -1 -0.5 -1 1 0.5 -2 -0.5 -1.0347 1.0347 -2.5 -2.5 -1 -0.5208 -2 0.5208 2.5 0.4174 1.1077 0.12 -1.6546 1.6546 -3.12 -1.9631 -2.81 -3.0369 2.31 -0.69 -0.8329 -2.31 0.8329 1.9631 2.81 3.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 7 7 7 10 11 12 13 14 15 17 18 5 8 5 10 11 12 8 10 13 14 15 17 18 20 19 19 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980433C083C00000A802277274008200012502000988811864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylaminomethyl)-3-(o-tolyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylaminomethyl)-3-(2-methylphenyl)-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylaminomethyl)-3-(o-tolyl)quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17N3O/c1-12-7-3-6-10-15(12)20-16(11-18-2)19-14-9-5-4-8-13(14)17(20)21/h3-10,18H,11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DHCPXSTYOLTIOU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 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 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CNC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CNC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.7 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