6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C13H9F3N4O3 — CID 71179155

IUPAC6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCc1nc(-c2ccccc2C(F)(F)F)nc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F3N4O3/c1-6-10(20(22)23)9(11(17)21)19-12(18-6)7-4-2-3-5-8(7)13(14,15)16/h2-5H,1H3,(H2,17,21)
InChIKeyUETWGYYGGPRFGJ-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.48
Rot. Bonds3

About 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 71179155) has the molecular formula C13H9F3N4O3 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID71179155
Molecular FormulaC13H9F3N4O3
Molecular Weight326.23 g/mol
Exact Mass326.06
IUPAC Name6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCc1nc(-c2ccccc2C(F)(F)F)nc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F3N4O3/c1-6-10(20(22)23)9(11(17)21)19-12(18-6)7-4-2-3-5-8(7)13(14,15)16/h2-5H,1H3,(H2,17,21)
InChIKeyUETWGYYGGPRFGJ-UHFFFAOYSA-N
XLogP2.48
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 71179155) is 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is Cc1nc(-c2ccccc2C(F)(F)F)nc(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is UETWGYYGGPRFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3/c1-6-10(20(22)23)9(11(17)21)19-12(18-6)7-4-2-3-5-8(7)13(14,15)16/h2-5H,1H3,(H2,17,21).
What are the key properties of 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 326.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-2-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71179155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).