N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide

C6H6F3N3O — CID 140672067

IUPACN-(trifluoromethyl)-2H-pyrimidine-1-carboxamide
SMILESO=C(NC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)11-5(13)12-3-1-2-10-4-12/h1-3H,4H2,(H,11,13)
InChIKeyYPQHUSPLGXYTRT-UHFFFAOYSA-N
MW193.13 g/mol
LogP1.07
Rot. Bonds

About N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide

N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide (PubChem CID 140672067) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-2H-pyrimidine-1-carboxamide
PubChem CID140672067
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC NameN-(trifluoromethyl)-2H-pyrimidine-1-carboxamide
SMILESO=C(NC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)11-5(13)12-3-1-2-10-4-12/h1-3H,4H2,(H,11,13)
InChIKeyYPQHUSPLGXYTRT-UHFFFAOYSA-N
XLogP1.07
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide?
The IUPAC name of N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide (CID 140672067) is N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide is O=C(NC(F)(F)F)N1C=CC=NC1.
What is the InChIKey of N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide?
The InChIKey is YPQHUSPLGXYTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c7-6(8,9)11-5(13)12-3-1-2-10-4-12/h1-3H,4H2,(H,11,13).
What are the key properties of N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide?
N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide has a molecular weight of 193.13 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-2H-pyrimidine-1-carboxamide is sourced from PubChem (CID 140672067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).