6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid

C9H9F3N2O3S — CID 64554144

IUPAC6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4-5(7(15)16)6(14-8(17)13-4)18-3-2-9(10,11)12/h2-3H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyLOJSMFGABKLXJR-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.82
Rot. Bonds4

About 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 64554144) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID64554144
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4-5(7(15)16)6(14-8(17)13-4)18-3-2-9(10,11)12/h2-3H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyLOJSMFGABKLXJR-UHFFFAOYSA-N
XLogP1.82
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 64554144) is 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LOJSMFGABKLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4-5(7(15)16)6(14-8(17)13-4)18-3-2-9(10,11)12/h2-3H2,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 64554144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).