methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate

C12H18N2O3S — CID 135450651

IUPACmethyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3S/c1-4-5-6-18-12-13-8(2)9(11(16)14-12)7-10(15)17-3/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyYUZSIZRJPQSCAD-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.69
Rot. Bonds6

About methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate

methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate (PubChem CID 135450651) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
PubChem CID135450651
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3S/c1-4-5-6-18-12-13-8(2)9(11(16)14-12)7-10(15)17-3/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyYUZSIZRJPQSCAD-UHFFFAOYSA-N
XLogP1.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The IUPAC name of methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate (CID 135450651) is methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate is CCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1.
What is the InChIKey of methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The InChIKey is YUZSIZRJPQSCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-5-6-18-12-13-8(2)9(11(16)14-12)7-10(15)17-3/h4-7H2,1-3H3,(H,13,14,16).
What are the key properties of methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate has a molecular weight of 270.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135450651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).