2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C6H5F3N2OS — CID 135410006

IUPAC2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
InChIKeyBRLPDRZKOMZVOY-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.51
Rot. Bonds1

About 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135410006) has the molecular formula C6H5F3N2OS and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135410006
Molecular FormulaC6H5F3N2OS
Molecular Weight210.18 g/mol
Exact Mass210.01
IUPAC Name2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
InChIKeyBRLPDRZKOMZVOY-UHFFFAOYSA-N
XLogP1.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135410006) is 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BRLPDRZKOMZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12).
What are the key properties of 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 210.18 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135410006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).