4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C13H11F3N2O2S — CID 134201866

IUPAC4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C13H11F3N2O2S/c1-8-3-5-9(6-4-8)10-7-11(13(14,15)16)18-12(17-10)21(2,19)20/h3-7H,1-2H3
InChIKeyCPVFJDIGIVKEBO-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.87
Rot. Bonds2

About 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201866) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID134201866
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C13H11F3N2O2S/c1-8-3-5-9(6-4-8)10-7-11(13(14,15)16)18-12(17-10)21(2,19)20/h3-7H,1-2H3
InChIKeyCPVFJDIGIVKEBO-UHFFFAOYSA-N
XLogP2.87
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
2-Methoxy-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 891604
Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
CID 2980973
2-Methylsulfonyl-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3236803
4-(4-(Methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 23497471
4-Propyl-6-(4-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 46882095
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
4-Phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 617433
2-{[2-(Benzylsulfonyl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
CID 675677
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 134201866) is 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is Cc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is CPVFJDIGIVKEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-8-3-5-9(6-4-8)10-7-11(13(14,15)16)18-12(17-10)21(2,19)20/h3-7H,1-2H3.
What are the key properties of 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 316.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).