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

C10H14N2O3S — CID 114574107

IUPACmethyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H14N2O3S/c1-6(4-10(14)15-3)16-9-5-8(13)11-7(2)12-9/h5-6H,4H2,1-3H3,(H,11,12,13)
InChIKeyOLTJWSKTWNWLIQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.12
Rot. Bonds4

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

methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574107) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574107
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H14N2O3S/c1-6(4-10(14)15-3)16-9-5-8(13)11-7(2)12-9/h5-6H,4H2,1-3H3,(H,11,12,13)
InChIKeyOLTJWSKTWNWLIQ-UHFFFAOYSA-N
XLogP1.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574107) is methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1cc(=O)[nH]c(C)n1.
What is the InChIKey of methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is OLTJWSKTWNWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(4-10(14)15-3)16-9-5-8(13)11-7(2)12-9/h5-6H,4H2,1-3H3,(H,11,12,13).
What are the key properties of methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 242.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).