2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one

C19H17F3N2O2S — CID 159911595

IUPAC2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
SMILESO=C(CC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)27-13-5-3-12(4-6-13)18(7-8-18)10-15(25)14-9-16(26)24-17(23-14)11-1-2-11/h3-6,9,11H,1-2,7-8,10H2,(H,23,24,26)
InChIKeyNXGAIRRATZHVGB-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.56
Rot. Bonds6

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

2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one (PubChem CID 159911595) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
PubChem CID159911595
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
SMILESO=C(CC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)27-13-5-3-12(4-6-13)18(7-8-18)10-15(25)14-9-16(26)24-17(23-14)11-1-2-11/h3-6,9,11H,1-2,7-8,10H2,(H,23,24,26)
InChIKeyNXGAIRRATZHVGB-UHFFFAOYSA-N
XLogP4.56
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one (CID 159911595) is 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one is O=C(CC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
The InChIKey is NXGAIRRATZHVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c20-19(21,22)27-13-5-3-12(4-6-13)18(7-8-18)10-15(25)14-9-16(26)24-17(23-14)11-1-2-11/h3-6,9,11H,1-2,7-8,10H2,(H,23,24,26).
What are the key properties of 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one has a molecular weight of 394.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159911595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).