ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate

C13H20N2O3S — CID 136630510

IUPACethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-5-9-8(4)14-13(15-11(9)16)19-10(6-2)12(17)18-7-3/h10H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyXFXXQCKTYYGLRK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.07
Rot. Bonds6

About ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate

ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 136630510) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID136630510
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-5-9-8(4)14-13(15-11(9)16)19-10(6-2)12(17)18-7-3/h10H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyXFXXQCKTYYGLRK-UHFFFAOYSA-N
XLogP2.07
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-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 ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (CID 136630510) is ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc(C)c(CC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is XFXXQCKTYYGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-5-9-8(4)14-13(15-11(9)16)19-10(6-2)12(17)18-7-3/h10H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 284.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 136630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).