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

C14H20N2O3S — CID 135449229

IUPAC2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESC=CCSc1nc(C)c(CC(=O)OCC(C)C)c(=O)[nH]1
InChIInChI=1S/C14H20N2O3S/c1-5-6-20-14-15-10(4)11(13(18)16-14)7-12(17)19-8-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,15,16,18)
InChIKeyKWERTGHDYUDGNV-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.10
Rot. Bonds7

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

2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate (PubChem CID 135449229) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate
PubChem CID135449229
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESC=CCSc1nc(C)c(CC(=O)OCC(C)C)c(=O)[nH]1
InChIInChI=1S/C14H20N2O3S/c1-5-6-20-14-15-10(4)11(13(18)16-14)7-12(17)19-8-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,15,16,18)
InChIKeyKWERTGHDYUDGNV-UHFFFAOYSA-N
XLogP2.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate (CID 135449229) is 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate is C=CCSc1nc(C)c(CC(=O)OCC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
The InChIKey is KWERTGHDYUDGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-6-20-14-15-10(4)11(13(18)16-14)7-12(17)19-8-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,15,16,18).
What are the key properties of 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate has a molecular weight of 296.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135449229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).