2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile

C7H4F3N3O2S — CID 82382597

IUPAC2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ncc(C#N)c(C(F)(F)F)n1
InChIInChI=1S/C7H4F3N3O2S/c1-16(14,15)6-12-3-4(2-11)5(13-6)7(8,9)10/h3H,1H3
InChIKeyGNCWNBZTLIDAJV-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.77
Rot. Bonds1

About 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile

2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 82382597) has the molecular formula C7H4F3N3O2S and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
PubChem CID82382597
Molecular FormulaC7H4F3N3O2S
Molecular Weight251.19 g/mol
Exact Mass251.00
IUPAC Name2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ncc(C#N)c(C(F)(F)F)n1
InChIInChI=1S/C7H4F3N3O2S/c1-16(14,15)6-12-3-4(2-11)5(13-6)7(8,9)10/h3H,1H3
InChIKeyGNCWNBZTLIDAJV-UHFFFAOYSA-N
XLogP0.77
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine
CID 121232220
2-methyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 82655671
5-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 134685708
4-cyclopropyl-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
CID 135374327
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile
CID 71237174
2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
CID 133059496
2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 2767132
4-(difluoromethyl)-5-nitro-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 134675290
4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 90368988
4-(2-methoxyethoxy)-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
CID 168893954
2-[methyl(2-methylsulfonylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966327
(4-methyl-2-methylsulfonylpyrimidin-5-yl)methanol
CID 84721428

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile (CID 82382597) is 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile is CS(=O)(=O)c1ncc(C#N)c(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is GNCWNBZTLIDAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O2S/c1-16(14,15)6-12-3-4(2-11)5(13-6)7(8,9)10/h3H,1H3.
What are the key properties of 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 251.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 82382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).