4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine

C17H10F6N4O2S — CID 139650143

IUPAC4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine
SMILESCS(=O)(=O)c1cc(-c2cncnc2C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H10F6N4O2S/c1-30(28,29)13-6-12(11-7-24-8-25-14(11)17(21,22)23)26-15(27-13)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3
InChIKeyMKGCGYQKXUFDDR-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.04
Rot. Bonds3

About 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine

4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine (PubChem CID 139650143) has the molecular formula C17H10F6N4O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine.

Molecular Properties

Compound Name4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine
PubChem CID139650143
Molecular FormulaC17H10F6N4O2S
Molecular Weight448.35 g/mol
Exact Mass448.04
IUPAC Name4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine
SMILESCS(=O)(=O)c1cc(-c2cncnc2C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H10F6N4O2S/c1-30(28,29)13-6-12(11-7-24-8-25-14(11)17(21,22)23)26-15(27-13)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3
InChIKeyMKGCGYQKXUFDDR-UHFFFAOYSA-N
XLogP4.04
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 118883427
CID 118883427
4-Methyl-6-[(4-methylphenyl)thio]-2-(2-pyridyl)pyrimidine
CID 2725934
2-(Pyridin-2-yl)-4-(m-tolylthio)pyrimidine
CID 11460152
N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methylsulfanylpyrimidin-2-amine
CID 49857686
2-(Pyridin-2-yl)-4-(4-(trifluoromethyl)phenylthio)pyrimidine
CID 11256060
2-(Pyridin-2-yl)-4-(3-(trifluoromethyl)phenylthio)pyrimidine
CID 11450419
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049313
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((methylthio)methyl)-4-(trifluoromethyl)pyrimidine
CID 137554498
4-(Phenylsulfanyl)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 1473292
4-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)-5-(phenylsulfonyl)-2-(4-pyridinyl)pyrimidine
CID 1477687

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine?
The IUPAC name of 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine (CID 139650143) is 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine.
What is the SMILES notation for 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine?
The canonical SMILES for 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine is CS(=O)(=O)c1cc(-c2cncnc2C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine?
The InChIKey is MKGCGYQKXUFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O2S/c1-30(28,29)13-6-12(11-7-24-8-25-14(11)17(21,22)23)26-15(27-13)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3.
What are the key properties of 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine?
4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine has a molecular weight of 448.35 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(trifluoromethyl)pyrimidin-5-yl]pyrimidine is sourced from PubChem (CID 139650143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).