2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C19H19F3N2O2S — CID 147222338

IUPAC2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCC(C)(CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-18(2,12-5-7-13(8-6-12)27-19(20,21)22)10-15(25)14-9-16(26)24-17(23-14)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,24,26)
InChIKeyCHIAZOVIXCNFKF-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.81
Rot. Bonds6

About 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 147222338) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID147222338
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCC(C)(CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-18(2,12-5-7-13(8-6-12)27-19(20,21)22)10-15(25)14-9-16(26)24-17(23-14)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,24,26)
InChIKeyCHIAZOVIXCNFKF-UHFFFAOYSA-N
XLogP4.81
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 147222338) is 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one is CC(C)(CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is CHIAZOVIXCNFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-18(2,12-5-7-13(8-6-12)27-19(20,21)22)10-15(25)14-9-16(26)24-17(23-14)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,24,26).
What are the key properties of 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 396.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[3-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147222338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).