ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate

C14H12N4O6 — CID 23763029

IUPACethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C14H12N4O6/c1-2-24-13(21)10-7-15-14(17-12(10)20)16-11(19)8-3-5-9(6-4-8)18(22)23/h3-7H,2H2,1H3,(H2,15,16,17,19,20)
InChIKeyXQMVDGWKQQPNEL-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.11
Rot. Bonds5

About ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 23763029) has the molecular formula C14H12N4O6 and a molecular weight of 332.27 g/mol. Its IUPAC name is ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID23763029
Molecular FormulaC14H12N4O6
Molecular Weight332.27 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C14H12N4O6/c1-2-24-13(21)10-7-15-14(17-12(10)20)16-11(19)8-3-5-9(6-4-8)18(22)23/h3-7H,2H2,1H3,(H2,15,16,17,19,20)
InChIKeyXQMVDGWKQQPNEL-UHFFFAOYSA-N
XLogP1.11
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
CID 135445504
ethyl 4-(ethylamino)-3-[(4-nitrobenzoyl)amino]benzoate
CID 71902522
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
CID 17229204
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
4-ethyl-N-(5-methyl-1H-imidazol-2-yl)-3-nitrobenzamide
CID 75385704
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate (CID 23763029) is ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is XQMVDGWKQQPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6/c1-2-24-13(21)10-7-15-14(17-12(10)20)16-11(19)8-3-5-9(6-4-8)18(22)23/h3-7H,2H2,1H3,(H2,15,16,17,19,20).
What are the key properties of ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 332.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23763029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).