4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C11H18N2OS — CID 135488643

IUPAC4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2OS/c1-7(2)5-6-9-8(3)12-11(15-4)13-10(9)14/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyBLSHRKCRICUPQW-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.39
Rot. Bonds4

About 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one

4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135488643) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135488643
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2OS/c1-7(2)5-6-9-8(3)12-11(15-4)13-10(9)14/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyBLSHRKCRICUPQW-UHFFFAOYSA-N
XLogP2.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135488643) is 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BLSHRKCRICUPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-7(2)5-6-9-8(3)12-11(15-4)13-10(9)14/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 226.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylbutyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135488643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).