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

C11H16N2O3S — CID 806132

IUPAC2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCc1[nH]c(=S)[nH]c(=O)c1CC(=O)OCC(C)C
InChIInChI=1S/C11H16N2O3S/c1-6(2)5-16-9(14)4-8-7(3)12-11(17)13-10(8)15/h6H,4-5H2,1-3H3,(H2,12,13,15,17)
InChIKeyLDRMTBLLRYAQNA-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.48
Rot. Bonds4

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

2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (PubChem CID 806132) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
PubChem CID806132
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCc1[nH]c(=S)[nH]c(=O)c1CC(=O)OCC(C)C
InChIInChI=1S/C11H16N2O3S/c1-6(2)5-16-9(14)4-8-7(3)12-11(17)13-10(8)15/h6H,4-5H2,1-3H3,(H2,12,13,15,17)
InChIKeyLDRMTBLLRYAQNA-UHFFFAOYSA-N
XLogP1.48
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (CID 806132) is 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is Cc1[nH]c(=S)[nH]c(=O)c1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The InChIKey is LDRMTBLLRYAQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)5-16-9(14)4-8-7(3)12-11(17)13-10(8)15/h6H,4-5H2,1-3H3,(H2,12,13,15,17).
What are the key properties of 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate has a molecular weight of 256.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).