6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid

C12H8F3N3O2S — CID 107555126

IUPAC6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Sc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C12H8F3N3O2S/c1-6-4-8(10(19)20)18-11(17-6)21-9-3-2-7(5-16-9)12(13,14)15/h2-5H,1H3,(H,19,20)
InChIKeyVFTPFLQFPYRNCX-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.05
Rot. Bonds3

About 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid

6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid (PubChem CID 107555126) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
PubChem CID107555126
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Sc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C12H8F3N3O2S/c1-6-4-8(10(19)20)18-11(17-6)21-9-3-2-7(5-16-9)12(13,14)15/h2-5H,1H3,(H,19,20)
InChIKeyVFTPFLQFPYRNCX-UHFFFAOYSA-N
XLogP3.05
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-chloro-4-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
CID 55080424
6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
CID 107555102
2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
CID 114769418
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
4-chloro-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3,5-triazin-2-amine
CID 80882220
2-chloro-5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine
CID 83268833
3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
CID 62648414
3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
CID 107063673
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856
6-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carbaldehyde
CID 80640673

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid (CID 107555126) is 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Sc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid?
The InChIKey is VFTPFLQFPYRNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c1-6-4-8(10(19)20)18-11(17-6)21-9-3-2-7(5-16-9)12(13,14)15/h2-5H,1H3,(H,19,20).
What are the key properties of 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid?
6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).