6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide

C7H6F3N3O2 — CID 136666377

IUPAC6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(=O)[nH]cn1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)2-11-6(15)4-1-5(14)13-3-12-4/h1,3H,2H2,(H,11,15)(H,12,13,14)
InChIKeyCMLFDADYYKGTML-UHFFFAOYSA-N
MW221.14 g/mol
LogP0.06
Rot. Bonds2

About 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide

6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide (PubChem CID 136666377) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide
PubChem CID136666377
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(=O)[nH]cn1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)2-11-6(15)4-1-5(14)13-3-12-4/h1,3H,2H2,(H,11,15)(H,12,13,14)
InChIKeyCMLFDADYYKGTML-UHFFFAOYSA-N
XLogP0.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide (CID 136666377) is 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide is O=C(NCC(F)(F)F)c1cc(=O)[nH]cn1.
What is the InChIKey of 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is CMLFDADYYKGTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)2-11-6(15)4-1-5(14)13-3-12-4/h1,3H,2H2,(H,11,15)(H,12,13,14).
What are the key properties of 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 221.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136666377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).