3526599 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 8 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 4 -1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 13 14 14 15 15 16 16 17 18 19 19 12 20 21 9 9 12 13 26 13 20 29 20 21 31 16 11 12 22 23 14 15 19 17 24 18 25 17 18 27 28 21 30 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 7.1962 11.5263 9.7942 2 2.866 8.0622 9.7942 10.6603 2.866 6.3301 5.4641 7.1962 8.9282 5.4641 4.5981 3.732 4.5981 3.732 8.9282 10.6603 9.7942 5.9316 6.7287 6.001 4.5981 8.0622 4.5981 3.1951 9.7942 8.3913 11.1972 0.31 -1.19 1.81 0.31 1.81 -1.19 -1.19 0.31 0.81 -1.19 -0.69 -0.69 -0.69 0.31 -1.19 0.31 0.81 -0.69 0.31 -0.69 0.81 -1.665 -1.665 0.62 -1.81 -1.81 1.43 -1 -1.81 0.62 0.62 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 11 13 14 15 16 16 19 13 20 20 21 14 15 19 17 18 17 18 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000000000000304000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888010064CA88203280959184200068952208C8471888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dioxo-1H-pyrimidin-6-yl)-2-(4-nitrophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dioxo-1H-pyrimidin-6-yl)-2-(4-nitrophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,4-dioxo-1<I>H</I>-pyrimidin-6-yl)-2-(4-nitrophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dioxo-1H-pyrimidin-6-yl)-2-(4-nitrophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]-2-(4-nitrophenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-diketo-1H-pyrimidin-6-yl)-2-(4-nitrophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10N4O5/c17-10(13-9-6-11(18)15-12(19)14-9)5-7-1-3-8(4-2-7)16(20)21/h1-4,6H,5H2,(H3,13,14,15,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JUPGINUJIFQZGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.06511943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H10N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(=O)NC2=CC(=O)NC(=O)N2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(=O)NC2=CC(=O)NC(=O)N2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.06511943 21 0 0 0 0 0 0 0 1 -1