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

C13H20N2O3S — CID 135447121

IUPACmethyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESCCCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-7-19-13-14-9(2)10(12(17)15-13)8-11(16)18-3/h4-8H2,1-3H3,(H,14,15,17)
InChIKeyLDLOZVUMISAVIP-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.08
Rot. Bonds7

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

methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate (PubChem CID 135447121) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate
PubChem CID135447121
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESCCCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-7-19-13-14-9(2)10(12(17)15-13)8-11(16)18-3/h4-8H2,1-3H3,(H,14,15,17)
InChIKeyLDLOZVUMISAVIP-UHFFFAOYSA-N
XLogP2.08
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.08
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-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate?
The IUPAC name of methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate (CID 135447121) is methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate is CCCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1.
What is the InChIKey of methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate?
The InChIKey is LDLOZVUMISAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-5-6-7-19-13-14-9(2)10(12(17)15-13)8-11(16)18-3/h4-8H2,1-3H3,(H,14,15,17).
What are the key properties of methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate?
methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate has a molecular weight of 284.38 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135447121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).