2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one

C14H16N2O2S — CID 55235107

IUPAC2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one
SMILESCc1cc(=O)n(CCCC(=O)c2cccs2)c(C)n1
InChIInChI=1S/C14H16N2O2S/c1-10-9-14(18)16(11(2)15-10)7-3-5-12(17)13-6-4-8-19-13/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyUVGDUVSGSDWVKF-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.58
Rot. Bonds5

About 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one

2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one (PubChem CID 55235107) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one
PubChem CID55235107
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one
SMILESCc1cc(=O)n(CCCC(=O)c2cccs2)c(C)n1
InChIInChI=1S/C14H16N2O2S/c1-10-9-14(18)16(11(2)15-10)7-3-5-12(17)13-6-4-8-19-13/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyUVGDUVSGSDWVKF-UHFFFAOYSA-N
XLogP2.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one (CID 55235107) is 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one is Cc1cc(=O)n(CCCC(=O)c2cccs2)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one?
The InChIKey is UVGDUVSGSDWVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-9-14(18)16(11(2)15-10)7-3-5-12(17)13-6-4-8-19-13/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one?
2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one is sourced from PubChem (CID 55235107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).