2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid

C12H15F3N2O3 — CID 115521540

IUPAC2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-7-9(6-10(18)19)8(2)17(11(20)16-7)5-3-4-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyZEVXRVWVNWXEEQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.83
Rot. Bonds5

About 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid

2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid (PubChem CID 115521540) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid
PubChem CID115521540
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-7-9(6-10(18)19)8(2)17(11(20)16-7)5-3-4-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyZEVXRVWVNWXEEQ-UHFFFAOYSA-N
XLogP1.83
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 43145190
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 43327715
2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 62097253
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 63227242
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227243
2-[4,6-Dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
CID 63828817
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293738
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65294024
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
2-[4,6-Diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 79219323
2-[1-[2-(2,2-Difluoroethoxy)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 105918892

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid (CID 115521540) is 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CCCC(F)(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid?
The InChIKey is ZEVXRVWVNWXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7-9(6-10(18)19)8(2)17(11(20)16-7)5-3-4-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid has a molecular weight of 292.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 115521540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).