5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C17H12N6O7 — CID 135832505

IUPAC5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H12N6O7/c24-15-13(16(25)19-17(26)18-15)14(9-4-2-1-3-5-9)21-20-11-7-6-10(22(27)28)8-12(11)23(29)30/h1-8,20H,(H3,18,19,24,25,26)/b21-14+
InChIKeyWEWBXUOPDZAGDM-KGENOOAVSA-N
MW412.32 g/mol
LogP1.45
Rot. Bonds6

About 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135832505) has the molecular formula C17H12N6O7 and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135832505
Molecular FormulaC17H12N6O7
Molecular Weight412.32 g/mol
Exact Mass412.08
IUPAC Name5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H12N6O7/c24-15-13(16(25)19-17(26)18-15)14(9-4-2-1-3-5-9)21-20-11-7-6-10(22(27)28)8-12(11)23(29)30/h1-8,20H,(H3,18,19,24,25,26)/b21-14+
InChIKeyWEWBXUOPDZAGDM-KGENOOAVSA-N
XLogP1.45
TPSA196.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione
CID 135832516
4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]piperidin-4-ol
CID 143553064
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094258
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
CID 10874466
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135832505) is 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is WEWBXUOPDZAGDM-KGENOOAVSA-N. The full InChI is InChI=1S/C17H12N6O7/c24-15-13(16(25)19-17(26)18-15)14(9-4-2-1-3-5-9)21-20-11-7-6-10(22(27)28)8-12(11)23(29)30/h1-8,20H,(H3,18,19,24,25,26)/b21-14+.
What are the key properties of 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 412.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135832505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).