4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid

C8H6F3N3O3 — CID 70978105

IUPAC4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid
SMILESNC(=O)c1nc(C(=O)O)ncc1CC(F)(F)F
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)1-3-2-13-6(7(16)17)14-4(3)5(12)15/h2H,1H2,(H2,12,15)(H,16,17)
InChIKeyHDBDHVXCMNJUJY-UHFFFAOYSA-N
MW249.15 g/mol
LogP0.38
Rot. Bonds3

About 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid

4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid (PubChem CID 70978105) has the molecular formula C8H6F3N3O3 and a molecular weight of 249.15 g/mol. Its IUPAC name is 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid
PubChem CID70978105
Molecular FormulaC8H6F3N3O3
Molecular Weight249.15 g/mol
Exact Mass249.04
IUPAC Name4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid
SMILESNC(=O)c1nc(C(=O)O)ncc1CC(F)(F)F
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)1-3-2-13-6(7(16)17)14-4(3)5(12)15/h2H,1H2,(H2,12,15)(H,16,17)
InChIKeyHDBDHVXCMNJUJY-UHFFFAOYSA-N
XLogP0.38
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid (CID 70978105) is 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid is NC(=O)c1nc(C(=O)O)ncc1CC(F)(F)F.
What is the InChIKey of 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid?
The InChIKey is HDBDHVXCMNJUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O3/c9-8(10,11)1-3-2-13-6(7(16)17)14-4(3)5(12)15/h2H,1H2,(H2,12,15)(H,16,17).
What are the key properties of 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid?
4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid has a molecular weight of 249.15 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-5-(2,2,2-trifluoroethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 70978105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).