2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine

C12H16F3N3O2S — CID 110254116

IUPAC2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(C2CCCN(S(C)(=O)=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2S/c1-8-16-10(6-11(17-8)12(13,14)15)9-4-3-5-18(7-9)21(2,19)20/h6,9H,3-5,7H2,1-2H3
InChIKeyOLKVYKBGHXHTAE-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.94
Rot. Bonds2

About 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine

2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 110254116) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID110254116
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(C2CCCN(S(C)(=O)=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2S/c1-8-16-10(6-11(17-8)12(13,14)15)9-4-3-5-18(7-9)21(2,19)20/h6,9H,3-5,7H2,1-2H3
InChIKeyOLKVYKBGHXHTAE-UHFFFAOYSA-N
XLogP1.94
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-[(3R)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 124950305
4-imidazol-1-yl-2-methyl-6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrimidine
CID 95820903
4-chloro-2-methyl-6-(1-methylsulfonylpyrrolidin-3-yl)pyrimidine
CID 175662618
N-(2-methoxyethyl)-2-methyl-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidin-4-amine
CID 95825107
2-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 95817357
3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]cyclopentan-1-one
CID 132564078
2-chloro-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 124938808
3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
CID 125014260
4-(2-ethylpyrazol-3-yl)-2-methyl-6-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrimidine
CID 125012149
5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
2-bromo-5-(1-methylsulfonylpiperidin-3-yl)pyrazine
CID 110082276
4-methyl-6-(5-methyl-1H-pyrazol-3-yl)-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidine
CID 124944043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine (CID 110254116) is 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine is Cc1nc(C2CCCN(S(C)(=O)=O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is OLKVYKBGHXHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-8-16-10(6-11(17-8)12(13,14)15)9-4-3-5-18(7-9)21(2,19)20/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine?
2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 323.34 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 110254116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).