5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one

C11H18N2OS — CID 121224352

IUPAC5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one
SMILESCCCCc1c(C)nc(SC)n(C)c1=O
InChIInChI=1S/C11H18N2OS/c1-5-6-7-9-8(2)12-11(15-4)13(3)10(9)14/h5-7H2,1-4H3
InChIKeyPMCRGAKGZHBXRK-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.15
Rot. Bonds4

About 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one

5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 121224352) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one
PubChem CID121224352
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one
SMILESCCCCc1c(C)nc(SC)n(C)c1=O
InChIInChI=1S/C11H18N2OS/c1-5-6-7-9-8(2)12-11(15-4)13(3)10(9)14/h5-7H2,1-4H3
InChIKeyPMCRGAKGZHBXRK-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one
CID 135418927
2-(Methylsulfanyl)-3-(prop-2-en-1-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 341216
4-methyl-2-methylsulfanyl-5-octyl-1H-pyrimidin-6-one
CID 135793889
5-Butyl-6-methyl-2-(propylsulfanyl)pyrimidin-4-ol
CID 135435466
5-Isopentyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinol
CID 135488643
3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 23155891
Potassium 3-methyl-4-oxo-3,4,5,6,7,8-hexahydroquinazoline-2-thiolate
CID 23701452
6-Butyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67962403
7-Methyl-6-pentyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67962773
6,7-dihydro-2-(methylthio)-5H-cyclopenta[d]pyrimidin-4-ol
CID 135420619
6-Methyl-2-(methylsulfanyl)-5-propylpyrimidin-4(1H)-one
CID 135735592
4-ethyl-2-methylsulfanyl-5-octyl-1H-pyrimidin-6-one
CID 136403878

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one (CID 121224352) is 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one is CCCCc1c(C)nc(SC)n(C)c1=O.
What is the InChIKey of 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is PMCRGAKGZHBXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-5-6-7-9-8(2)12-11(15-4)13(3)10(9)14/h5-7H2,1-4H3.
What are the key properties of 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 226.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 121224352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).