1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

C21H17F3N2OS — CID 2745797

IUPAC1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1SCc1ccccc1
InChIInChI=1S/C21H17F3N2OS/c1-13-18(14(2)27)20(28-12-15-6-4-3-5-7-15)26-19(25-13)16-8-10-17(11-9-16)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyARALKBCMCLDHMW-UHFFFAOYSA-N
MW402.44 g/mol
LogP5.97
Rot. Bonds5

About 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (PubChem CID 2745797) has the molecular formula C21H17F3N2OS and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
PubChem CID2745797
Molecular FormulaC21H17F3N2OS
Molecular Weight402.44 g/mol
Exact Mass402.10
IUPAC Name1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1SCc1ccccc1
InChIInChI=1S/C21H17F3N2OS/c1-13-18(14(2)27)20(28-12-15-6-4-3-5-7-15)26-19(25-13)16-8-10-17(11-9-16)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyARALKBCMCLDHMW-UHFFFAOYSA-N
XLogP5.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (CID 2745797) is 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1SCc1ccccc1.
What is the InChIKey of 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The InChIKey is ARALKBCMCLDHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2OS/c1-13-18(14(2)27)20(28-12-15-6-4-3-5-7-15)26-19(25-13)16-8-10-17(11-9-16)21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone has a molecular weight of 402.44 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 2745797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).