4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one

C9H14N2OS — CID 136620694

IUPAC4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1nc(SC)[nH]c(=O)c1CC
InChIInChI=1S/C9H14N2OS/c1-4-6-7(5-2)10-9(13-3)11-8(6)12/h4-5H2,1-3H3,(H,10,11,12)
InChIKeyVQKGPXYIKMWEJR-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.62
Rot. Bonds3

About 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one

4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136620694) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID136620694
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1nc(SC)[nH]c(=O)c1CC
InChIInChI=1S/C9H14N2OS/c1-4-6-7(5-2)10-9(13-3)11-8(6)12/h4-5H2,1-3H3,(H,10,11,12)
InChIKeyVQKGPXYIKMWEJR-UHFFFAOYSA-N
XLogP1.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 136620694) is 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one is CCc1nc(SC)[nH]c(=O)c1CC.
What is the InChIKey of 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is VQKGPXYIKMWEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-6-7(5-2)10-9(13-3)11-8(6)12/h4-5H2,1-3H3,(H,10,11,12).
What are the key properties of 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one?
4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 198.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136620694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).