9507 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 45 46 47 48 49 8 8 8 8 8 8 7 7 7 7 7 7 6 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 1 3 -1 4 -1 11 1 12 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 25 26 26 27 27 28 29 29 29 30 30 30 19 31 11 12 11 12 13 19 32 14 19 33 26 31 43 28 31 20 21 15 17 16 18 22 34 23 35 24 36 25 37 22 24 23 25 38 39 40 41 27 29 28 42 30 44 45 46 47 48 49 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9.136 4.001 6.538 11.7341 8.27 12.6002 7.404 8.27 2.269 3.135 7.404 11.7341 7.404 9.136 6.538 9.136 8.27 10.0021 8.27 7.404 10.8681 6.538 10.0021 8.27 10.8681 1.403 1.403 2.269 0.5369 2.269 3.135 6.8671 7.7331 6.001 8.5991 8.807 10.0021 6.001 10.0021 8.807 11.405 0.866 2.269 0.2269 0 0.8469 2.889 2.269 1.649 4.5 3 0 9 0 7.5 4.5 6 3 4.5 0.5 8 3.5 6.5 3 7.5 3 6 5 1.5 7.5 2 8 2 6.5 3.5 4.5 5 3 6 3.5 4.81 6.31 3.31 7.81 3.31 5.38 1.69 8.62 1.69 6.19 4.81 2.38 3.5369 2.69 2.4631 6 6.62 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 13 13 14 14 15 16 17 18 20 20 21 21 26 27 26 31 28 31 15 17 16 18 22 23 24 25 22 24 23 25 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07BB800000000000000000000000000000000000000306080000000000000014000001E0014000000080881100033C082D04000A9012462570082000021020028880010649A882022C0919184200868940248C8271000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1<I>H</I>-pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UKHWDRMMMYWSFL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.12878232 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18N6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 174 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.12878232 31 0 0 0 0 0 0 0 2 -1