22226533 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 8 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 13 13 15 15 16 16 17 17 17 18 18 19 19 12 14 8 8 9 11 12 12 14 17 11 31 32 20 10 21 22 15 16 13 14 23 18 24 19 25 26 27 28 20 29 20 30 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 6.001 4.269 7.7331 8.5991 4.269 5.135 2.5369 7.7331 4.269 5.135 3.403 5.135 3.403 4.269 5.135 6.001 6.001 6.001 6.8671 6.8671 3.6584 4.0569 2.866 4.5981 6.001 6.311 6.538 5.691 6.001 7.404 2 2.5369 0.5 3.5 -3.5 -2 0.5 2 0.5 -2.5 -0.5 -1 1 1 2 2.5 -2 -0.5 2.5 -2.5 -1 -2 -0.3923 -1.0826 2.31 -2.31 0.12 1.9631 2.81 3.0369 -3.12 -0.69 0.81 -0.12 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 10 10 11 13 15 16 18 19 11 12 12 14 15 16 13 14 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B800000000000000000000000000000000000000304000000000000000010000001E00140000000C08C1980433C0835040008902255253008200002002002888000864CA88202280919184200868872208C8471080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-methyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-methyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-methyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-methyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-azanyl-3-methyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-methyl-1-(4-nitrobenzyl)pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N4O4/c1-14-11(17)6-10(13)15(12(14)18)7-8-2-4-9(5-3-8)16(19)20/h2-6H,7,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NOGLYNOVGHBBAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.08585488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=C(N(C1=O)CC2=CC=C(C=C2)[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=C(N(C1=O)CC2=CC=C(C=C2)[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.08585488 20 0 0 0 0 0 0 0 1 -1