methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

C11H16N2O3S — CID 114574103

IUPACmethyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCCc1nc(SC(C)CC(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C11H16N2O3S/c1-4-8-12-9(14)6-10(13-8)17-7(2)5-11(15)16-3/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyGGKDASQZUCCVTG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.38
Rot. Bonds5

About methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574103) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574103
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCCc1nc(SC(C)CC(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C11H16N2O3S/c1-4-8-12-9(14)6-10(13-8)17-7(2)5-11(15)16-3/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyGGKDASQZUCCVTG-UHFFFAOYSA-N
XLogP1.38
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574103) is methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is CCc1nc(SC(C)CC(=O)OC)cc(=O)[nH]1.
What is the InChIKey of methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is GGKDASQZUCCVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-8-12-9(14)6-10(13-8)17-7(2)5-11(15)16-3/h6-7H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 256.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).