2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid

C14H11F3N2O2S — CID 4069216

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
SMILESCc1cc(C(F)(F)F)nc(SC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H11F3N2O2S/c1-8-7-10(14(15,16)17)19-13(18-8)22-11(12(20)21)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,20,21)
InChIKeyNLCGGGYQUYNZFR-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid (PubChem CID 4069216) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
PubChem CID4069216
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid
SMILESCc1cc(C(F)(F)F)nc(SC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H11F3N2O2S/c1-8-7-10(14(15,16)17)19-13(18-8)22-11(12(20)21)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,20,21)
InChIKeyNLCGGGYQUYNZFR-UHFFFAOYSA-N
XLogP3.72
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic 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

Benzeneacetic acid, alpha-((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 3059947
1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
Benzeneacetic acid, alpha-((4-methyl-2-pyrimidinyl)thio)-
CID 617958
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749
3-{[(4,6-Dimethyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 893891
2-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}propanoic acid
CID 3145614
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid (CID 4069216) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid is Cc1cc(C(F)(F)F)nc(SC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The InChIKey is NLCGGGYQUYNZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-8-7-10(14(15,16)17)19-13(18-8)22-11(12(20)21)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,20,21).
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid has a molecular weight of 328.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 4069216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).