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

C13H20N2OS — CID 135433332

IUPAC4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H20N2OS/c1-5-8-17-13-14-10(4)11(12(16)15-13)7-6-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,14,15,16)
InChIKeyJBGPIEUSMSSQRP-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.95
Rot. Bonds6

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

4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135433332) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135433332
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H20N2OS/c1-5-8-17-13-14-10(4)11(12(16)15-13)7-6-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,14,15,16)
InChIKeyJBGPIEUSMSSQRP-UHFFFAOYSA-N
XLogP2.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135433332) is 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(C)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JBGPIEUSMSSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-5-8-17-13-14-10(4)11(12(16)15-13)7-6-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,14,15,16).
What are the key properties of 4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 252.38 g/mol, XLogP of 2.95, 6 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-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135433332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).