4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid

C11H13F3N2O2S — CID 43513963

IUPAC4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H13F3N2O2S/c1-5(2)8-15-6(3)7(10(17)18)9(16-8)19-4-11(12,13)14/h5H,4H2,1-3H3,(H,17,18)
InChIKeyVYOIOHLTKMKTDA-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.26
Rot. Bonds4

About 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid

4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 43513963) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID43513963
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H13F3N2O2S/c1-5(2)8-15-6(3)7(10(17)18)9(16-8)19-4-11(12,13)14/h5H,4H2,1-3H3,(H,17,18)
InChIKeyVYOIOHLTKMKTDA-UHFFFAOYSA-N
XLogP3.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 16227714
2-Tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 17492645
Methyl 4-methyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-2-propan-2-ylpyrimidine-5-carboxylate
CID 25628345
2-Cyclopropyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43419884
4-(Difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513919
2,4-Dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
CID 43514163
4-(Difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514175
2,4-Dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514266
4-(Difluoromethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514318
2-Ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
2-Cyclopropyl-4-(difluoromethylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
CID 43514420
4-Methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43625009

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid (CID 43513963) is 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is VYOIOHLTKMKTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-5(2)8-15-6(3)7(10(17)18)9(16-8)19-4-11(12,13)14/h5H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).