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'}

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Related Compounds

4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 115069883
5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 62202485
1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 21283770
1,3-dimethyl-5-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542849
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
5-iodo-N,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 66295542
2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxylic acid
CID 174772523
2-nitro-3-[4-(trifluoromethyl)phenyl]benzamide
CID 22245167
2-methyl-N-[4-(2-methylpropanoylamino)-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]propanamide
CID 2730673
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386
2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407835

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).