2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

C13H20N2O2S — CID 135420618

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-5-6-9-7-11(17)15-12(14-9)18-8-10(16)13(2,3)4/h7H,5-6,8H2,1-4H3,(H,14,15,17)
InChIKeyKWWLKPHVTQJKOZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.43
Rot. Bonds5

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135420618) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135420618
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-5-6-9-7-11(17)15-12(14-9)18-8-10(16)13(2,3)4/h7H,5-6,8H2,1-4H3,(H,14,15,17)
InChIKeyKWWLKPHVTQJKOZ-UHFFFAOYSA-N
XLogP2.43
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135420618) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)C(C)(C)C)n1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is KWWLKPHVTQJKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-6-9-7-11(17)15-12(14-9)18-8-10(16)13(2,3)4/h7H,5-6,8H2,1-4H3,(H,14,15,17).
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 268.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135420618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).