2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one

C10H13F3N2OS — CID 162608734

IUPAC2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(C(F)(F)F)cc(=O)n1CSC(C)C
InChIInChI=1S/C10H13F3N2OS/c1-6(2)17-5-15-7(3)14-8(4-9(15)16)10(11,12)13/h4,6H,5H2,1-3H3
InChIKeyRZIQXVVRHPUUDX-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.67
Rot. Bonds3

About 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one

2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 162608734) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID162608734
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(C(F)(F)F)cc(=O)n1CSC(C)C
InChIInChI=1S/C10H13F3N2OS/c1-6(2)17-5-15-7(3)14-8(4-9(15)16)10(11,12)13/h4,6H,5H2,1-3H3
InChIKeyRZIQXVVRHPUUDX-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 162608734) is 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one is Cc1nc(C(F)(F)F)cc(=O)n1CSC(C)C.
What is the InChIKey of 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RZIQXVVRHPUUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-6(2)17-5-15-7(3)14-8(4-9(15)16)10(11,12)13/h4,6H,5H2,1-3H3.
What are the key properties of 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 266.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(propan-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 162608734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).