2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one

C19H18F4N2O2S — CID 147079385

IUPAC2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C19H18F4N2O2S/c1-2-10(12-5-6-16(13(20)7-12)28-19(21,22)23)8-15(26)14-9-17(27)25-18(24-14)11-3-4-11/h5-7,9-11H,2-4,8H2,1H3,(H,24,25,27)/t10-/m0/s1
InChIKeyBGPKHUZESUBRJL-JTQLQIEISA-N
MW414.42 g/mol
LogP5.16
Rot. Bonds7

About 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one

2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one (PubChem CID 147079385) has the molecular formula C19H18F4N2O2S and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
PubChem CID147079385
Molecular FormulaC19H18F4N2O2S
Molecular Weight414.42 g/mol
Exact Mass414.10
IUPAC Name2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C19H18F4N2O2S/c1-2-10(12-5-6-16(13(20)7-12)28-19(21,22)23)8-15(26)14-9-17(27)25-18(24-14)11-3-4-11/h5-7,9-11H,2-4,8H2,1H3,(H,24,25,27)/t10-/m0/s1
InChIKeyBGPKHUZESUBRJL-JTQLQIEISA-N
XLogP5.16
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one (CID 147079385) is 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one is CC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The InChIKey is BGPKHUZESUBRJL-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F4N2O2S/c1-2-10(12-5-6-16(13(20)7-12)28-19(21,22)23)8-15(26)14-9-17(27)25-18(24-14)11-3-4-11/h5-7,9-11H,2-4,8H2,1H3,(H,24,25,27)/t10-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one has a molecular weight of 414.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147079385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).