4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one

C8H12N2OS — CID 135815563

IUPAC4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCSCc1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C8H12N2OS/c1-5-6(2)9-7(4-12-3)10-8(5)11/h4H2,1-3H3,(H,9,10,11)
InChIKeyPNWIEXCDCFURHZ-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.25
Rot. Bonds2

About 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one

4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135815563) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135815563
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCSCc1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C8H12N2OS/c1-5-6(2)9-7(4-12-3)10-8(5)11/h4H2,1-3H3,(H,9,10,11)
InChIKeyPNWIEXCDCFURHZ-UHFFFAOYSA-N
XLogP1.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135815563) is 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one is CSCc1nc(C)c(C)c(=O)[nH]1.
What is the InChIKey of 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is PNWIEXCDCFURHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-5-6(2)9-7(4-12-3)10-8(5)11/h4H2,1-3H3,(H,9,10,11).
What are the key properties of 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 184.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135815563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).