6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid

C8H7F3N2O3 — CID 165463939

IUPAC6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(CCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)2-1-5-12-4(7(15)16)3-6(14)13-5/h3H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyIWCGYFSQIGCANP-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.96
Rot. Bonds3

About 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid

6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid (PubChem CID 165463939) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid
PubChem CID165463939
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(CCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)2-1-5-12-4(7(15)16)3-6(14)13-5/h3H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyIWCGYFSQIGCANP-UHFFFAOYSA-N
XLogP0.96
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid (CID 165463939) is 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c(CCC(F)(F)F)n1.
What is the InChIKey of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid?
The InChIKey is IWCGYFSQIGCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)2-1-5-12-4(7(15)16)3-6(14)13-5/h3H,1-2H2,(H,15,16)(H,12,13,14).
What are the key properties of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid?
6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 165463939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).