N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide

C13H12N4O5 — CID 3388968

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nc(OC)n1
InChIInChI=1S/C13H12N4O5/c1-21-11-7-10(15-13(16-11)22-2)14-12(18)8-4-3-5-9(6-8)17(19)20/h3-7H,1-2H3,(H,14,15,16,18)
InChIKeyCJTNLOBHEPBDII-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.65
Rot. Bonds5

About N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide

N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide (PubChem CID 3388968) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide
PubChem CID3388968
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nc(OC)n1
InChIInChI=1S/C13H12N4O5/c1-21-11-7-10(15-13(16-11)22-2)14-12(18)8-4-3-5-9(6-8)17(19)20/h3-7H,1-2H3,(H,14,15,16,18)
InChIKeyCJTNLOBHEPBDII-UHFFFAOYSA-N
XLogP1.65
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide (CID 3388968) is N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide is COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide?
The InChIKey is CJTNLOBHEPBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-21-11-7-10(15-13(16-11)22-2)14-12(18)8-4-3-5-9(6-8)17(19)20/h3-7H,1-2H3,(H,14,15,16,18).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide?
N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide has a molecular weight of 304.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 3388968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).