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

C12H8F3N3O2S — CID 83178708

IUPAC4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2ccc(C(F)(F)F)cn2)ncc1C(=O)O
InChIInChI=1S/C12H8F3N3O2S/c1-6-8(10(19)20)5-17-11(18-6)21-9-3-2-7(4-16-9)12(13,14)15/h2-5H,1H3,(H,19,20)
InChIKeyMSJORCRKZRCZJC-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.05
Rot. Bonds3

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

4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 83178708) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid
PubChem CID83178708
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2ccc(C(F)(F)F)cn2)ncc1C(=O)O
InChIInChI=1S/C12H8F3N3O2S/c1-6-8(10(19)20)5-17-11(18-6)21-9-3-2-7(4-16-9)12(13,14)15/h2-5H,1H3,(H,19,20)
InChIKeyMSJORCRKZRCZJC-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

3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
CID 64584498
2-Methyl-4-(pyridin-4-yl)pyrimidine-5-carboxylic acid
CID 1486526
S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate
CID 2303322
Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
Benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808204
Cyclopropylmethyl 2-(2-pyridinylthio)-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2808257
Ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808655
2-(Pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 2783213
2-(4,4-Difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid
CID 21478898
2-[(2,3,5,6-Tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
CID 22001935
4-Methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 22250832
4,4-Difluoro-3-methyl-3-butenyl 4-methyl-2-(phenylthio)pyrimidine-5-carboxylate
CID 23020229

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid (CID 83178708) is 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid is Cc1nc(Sc2ccc(C(F)(F)F)cn2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is MSJORCRKZRCZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c1-6-8(10(19)20)5-17-11(18-6)21-9-3-2-7(4-16-9)12(13,14)15/h2-5H,1H3,(H,19,20).
What are the key properties of 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid?
4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-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 4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83178708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).