24532541 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 43 44 8 8 8 8 7 7 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 12 12 12 14 14 15 15 16 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 27 27 27 13 19 9 9 10 13 17 11 14 30 11 19 16 27 39 22 11 28 29 13 16 18 15 20 19 23 21 31 32 33 22 34 25 35 24 36 24 26 37 38 26 40 41 42 43 44 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 43 44 8.1301 4.666 10.7282 8.9962 7.2641 4.666 5.5321 9.8622 9.8622 6.3981 5.5321 8.9962 8.1301 3.8 3.8 9.8622 7.2641 8.9962 4.666 2.9061 10.7282 9.8622 2.9061 10.7282 2 2 10.7282 5.9996 6.7966 4.666 7.8841 7.2641 6.6441 8.4592 2.9132 11.2651 2.9132 11.2651 9.3252 1.4643 1.4643 10.4182 11.2651 11.0382 -2 2 2.5 2.5 -0.5 -1 0.5 -2 2 -1 -0.5 -0.5 -1 -0.5 0.5 -1 0.5 0.5 1 -1.0347 -0.5 1 1.0347 0.5 -0.5208 0.5208 -2.5 -1.475 -1.475 -1.62 0.5 1.12 0.5 0.81 -1.6546 -0.81 1.6546 0.81 -2.31 -0.8329 0.8329 -3.0369 -2.81 -1.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 12 14 14 15 15 16 18 20 21 22 23 25 11 14 11 19 16 18 15 20 19 23 21 22 25 24 24 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 632 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000306080000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502002988811864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-methyl-2-(methylamino)-5-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(methylamino)-5-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4-keto-1H-quinazolin-2-yl)methyl]-N-methyl-2-(methylamino)-5-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17N5O4/c1-19-14-8-7-11(23(26)27)9-13(14)18(25)22(2)10-16-20-15-6-4-3-5-12(15)17(24)21-16/h3-9,19H,10H2,1-2H3,(H,20,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XCMMRUOPTFAFGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.12805404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N(C)CC2=NC(=O)C3=CC=CC=C3N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N(C)CC2=NC(=O)C3=CC=CC=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.12805404 27 0 0 0 0 0 0 0 1 -1