69571846 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 8 8 8 8 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 10 11 7 7 8 10 11 10 12 24 18 9 20 21 13 14 15 15 19 16 22 17 23 25 18 26 18 27 28 29 30 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 8.0622 4.5981 2.866 2 6.3301 7.1962 2.866 6.3301 5.4641 7.1962 5.4641 6.3301 4.5981 5.4641 5.4641 3.732 4.5981 3.732 6.3301 6.5422 6.9407 4.5981 6.001 7.7331 4.9272 3.1951 4.5981 6.9501 6.3301 5.7101 0.5 0.5 -3.5 -2 0.5 2 -2.5 -0.5 -1 1 1 2.5 -0.5 -2 2 -1 -2.5 -2 3.5 -1.0826 -0.3923 0.12 -2.31 2.31 2.31 -0.69 -3.12 3.5 4.12 3.5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 11 12 13 14 16 17 10 11 10 12 13 14 15 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E00140000000C08C1980433C083D040008902255253008200002002002888000864CA88202280919184200868972288C9471080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-[(4-nitrophenyl)methyl]-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-(4-nitrobenzyl)uracil InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11N3O4/c1-8-6-11(16)14(12(17)13-8)7-9-2-4-10(5-3-9)15(18)19/h2-6H,7H2,1H3,(H,13,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UYHBFZRUCPEESR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.07495584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)N(C(=O)N1)CC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)N(C(=O)N1)CC2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.07495584 19 0 0 0 0 0 0 0 1 -1