4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C9H14N2OS — CID 135441967

IUPAC4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(C)C)n1
InChIInChI=1S/C9H14N2OS/c1-6(2)5-13-9-10-7(3)4-8(12)11-9/h4,6H,5H2,1-3H3,(H,10,11,12)
InChIKeyAYCIOBCBURESRU-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.83
Rot. Bonds3

About 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135441967) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135441967
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(C)C)n1
InChIInChI=1S/C9H14N2OS/c1-6(2)5-13-9-10-7(3)4-8(12)11-9/h4,6H,5H2,1-3H3,(H,10,11,12)
InChIKeyAYCIOBCBURESRU-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 135441967) is 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(C)C)n1.
What is the InChIKey of 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is AYCIOBCBURESRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6(2)5-13-9-10-7(3)4-8(12)11-9/h4,6H,5H2,1-3H3,(H,10,11,12).
What are the key properties of 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 198.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135441967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).