24749599 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 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 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 17 17 19 20 21 21 21 11 18 7 18 24 10 11 25 8 18 7 8 9 12 11 13 22 16 17 14 23 14 26 27 19 20 21 19 28 20 29 30 31 32 33 34 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 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 3.8 6.3981 4.666 5.5321 5.5321 3.8 3.8 4.666 2.9061 5.5321 4.666 2.9061 2 2 5.5321 6.3981 4.666 5.5321 6.3981 4.666 5.5321 2.9132 2.9132 4.666 6.069 1.4643 1.4643 6.935 4.1291 6.935 4.1291 4.9121 5.5321 6.1521 -0.06 3.44 3.44 -0.06 1.94 1.94 2.94 1.44 1.4053 -1.06 0.44 3.4747 1.9192 2.9608 -3.06 -1.56 -1.56 2.94 -2.56 -2.56 -4.06 0.7854 4.0946 4.06 0.25 1.6071 3.2729 -1.25 -1.25 -2.87 -2.87 -4.06 -4.68 -4.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 6 7 9 10 10 12 13 15 15 16 17 7 18 8 18 7 8 9 12 13 16 17 14 14 19 20 19 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0881980033C082C00000A803257254008200002102000888012064988820B2C09591842008609402C8C8271C88808E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-(p-tolyl)-1H-quinazoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylphenyl)-2-oxo-1H-quinazoline-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-methylphenyl)-2-oxo-1<I>H</I>-quinazoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylphenyl)-2-oxo-1H-quinazoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylphenyl)-2-oxidanylidene-1H-quinazoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-keto-N-(p-tolyl)-1H-quinazoline-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13N3O2/c1-10-6-8-11(9-7-10)17-15(20)14-12-4-2-3-5-13(12)18-16(21)19-14/h2-9H,1H3,(H,17,20)(H,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOPLEGLBKCFZGX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.100776666 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)C2=NC(=O)NC3=CC=CC=C32 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)C2=NC(=O)NC3=CC=CC=C32 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.100776666 21 0 0 0 0 0 0 0 1 -1