4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide

C12H10N4O4 — CID 56944158

IUPAC4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c1-20-10-3-2-8(6-9(10)16(18)19)12(17)15-11-4-5-13-7-14-11/h2-7H,1H3,(H,13,14,15,17)
InChIKeyHVEVMBLUKKACEX-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.65
Rot. Bonds4

About 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide

4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide (PubChem CID 56944158) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
PubChem CID56944158
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c1-20-10-3-2-8(6-9(10)16(18)19)12(17)15-11-4-5-13-7-14-11/h2-7H,1H3,(H,13,14,15,17)
InChIKeyHVEVMBLUKKACEX-UHFFFAOYSA-N
XLogP1.65
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-N-(4-methyl-2-pyridinyl)-3-nitrobenzamide
CID 739661
N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
CID 115608630
4-methoxy-3-(propanoylamino)-N-pyrimidin-4-ylbenzamide
CID 56944157
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
CID 8763192
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602061
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide?
The IUPAC name of 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide (CID 56944158) is 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide is COc1ccc(C(=O)Nc2ccncn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide?
The InChIKey is HVEVMBLUKKACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-20-10-3-2-8(6-9(10)16(18)19)12(17)15-11-4-5-13-7-14-11/h2-7H,1H3,(H,13,14,15,17).
What are the key properties of 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide?
4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide has a molecular weight of 274.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 56944158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).