29949436 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 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 1 2 2 2 3 3 3 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 13 5 7 11 6 8 12 6 13 6 23 24 10 25 26 9 14 13 15 16 17 27 28 29 30 31 32 18 33 19 34 20 35 21 36 19 37 38 22 39 22 40 41 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 4.666 7.2641 4.666 5.5321 6.3981 5.5321 8.1301 3.8 3.8 8.9962 7.2641 4.666 4.666 2.9061 2.9061 9.8622 8.9962 2 2 10.7282 9.8622 10.7282 5.9996 6.7966 7.7316 8.5287 7.8841 7.2641 6.6441 4.046 4.666 5.286 2.9132 2.9132 9.8622 8.4592 1.4643 1.4643 11.2651 9.8622 11.2651 2 -0.5 -1 0.5 -1 -0.5 -1 -0.5 0.5 -0.5 0.5 -2 1 -1.0347 1.0347 -1 0.5 -0.5208 0.5208 -0.5 1 0.5 -1.475 -1.475 -1.475 -1.475 0.5 1.12 0.5 -2 -2.62 -2 -1.6546 1.6546 -1.62 0.81 -0.8329 0.8329 -0.81 1.62 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 8 8 9 9 10 10 14 15 16 17 18 20 21 6 8 6 13 9 14 13 15 16 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502000988011864C808603AC0DD91942188608000C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzyl(methyl)amino]methyl]-1-methyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzyl(methyl)amino]methyl]-1-methylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzyl(methyl)amino]methyl]-1-methylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[[methyl-(phenylmethyl)amino]methyl]quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzyl(methyl)amino]methyl]-1-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O/c1-20(12-14-8-4-3-5-9-14)13-17-19-18(22)15-10-6-7-11-16(15)21(17)2/h3-11H,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXTYMGYBFDCUGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.152812238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=O)N=C1CN(C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=O)N=C1CN(C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.152812238 22 0 0 0 0 0 0 0 1 -1