2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one

C9H11F3N2OS — CID 18549195

IUPAC2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H11F3N2OS/c1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2/h5H,3-4H2,1-2H3
InChIKeyHHSURZUWFWYXSS-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.39
Rot. Bonds3

About 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one

2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549195) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549195
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H11F3N2OS/c1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2/h5H,3-4H2,1-2H3
InChIKeyHHSURZUWFWYXSS-UHFFFAOYSA-N
XLogP2.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549195) is 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is CCCn1c(SC)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HHSURZUWFWYXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 252.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).