1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide

C6H6F3N3O — CID 69379378

IUPAC1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=CN(C(F)(F)F)C=NC1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)12-2-4(5(10)13)1-11-3-12/h2-3H,1H2,(H2,10,13)
InChIKeyKLTMUMJEZJXFIN-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.22
Rot. Bonds1

About 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide

1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide (PubChem CID 69379378) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide
PubChem CID69379378
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=CN(C(F)(F)F)C=NC1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)12-2-4(5(10)13)1-11-3-12/h2-3H,1H2,(H2,10,13)
InChIKeyKLTMUMJEZJXFIN-UHFFFAOYSA-N
XLogP0.22
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide?
The IUPAC name of 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide (CID 69379378) is 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide?
The canonical SMILES for 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide is NC(=O)C1=CN(C(F)(F)F)C=NC1.
What is the InChIKey of 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide?
The InChIKey is KLTMUMJEZJXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c7-6(8,9)12-2-4(5(10)13)1-11-3-12/h2-3H,1H2,(H2,10,13).
What are the key properties of 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide?
1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide has a molecular weight of 193.13 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 69379378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).