N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide

C6H6F3N3O — CID 69379379

IUPACN-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESO=C(NC(F)(F)F)C1=CNC=NC1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)12-5(13)4-1-10-3-11-2-4/h1,3H,2H2,(H,10,11)(H,12,13)
InChIKeyGSAWJTXJMGFSLI-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.14
Rot. Bonds1

About N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide

N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 69379379) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID69379379
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC NameN-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESO=C(NC(F)(F)F)C1=CNC=NC1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)12-5(13)4-1-10-3-11-2-4/h1,3H,2H2,(H,10,11)(H,12,13)
InChIKeyGSAWJTXJMGFSLI-UHFFFAOYSA-N
XLogP0.14
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.14
H-Bond Donors ≤ 52
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 N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide (CID 69379379) is N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide is O=C(NC(F)(F)F)C1=CNC=NC1.
What is the InChIKey of N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GSAWJTXJMGFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c7-6(8,9)12-5(13)4-1-10-3-11-2-4/h1,3H,2H2,(H,10,11)(H,12,13).
What are the key properties of N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?
N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 193.13 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 69379379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).