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

C8H10N2O3S — CID 135412048

IUPACmethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-5-3-6(11)10-8(9-5)14-4-7(12)13-2/h3H,4H2,1-2H3,(H,9,10,11)
InChIKeyNDOORHZZKWHUSR-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.34
Rot. Bonds3

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

methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135412048) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135412048
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-5-3-6(11)10-8(9-5)14-4-7(12)13-2/h3H,4H2,1-2H3,(H,9,10,11)
InChIKeyNDOORHZZKWHUSR-UHFFFAOYSA-N
XLogP0.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135412048) is methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is NDOORHZZKWHUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5-3-6(11)10-8(9-5)14-4-7(12)13-2/h3H,4H2,1-2H3,(H,9,10,11).
What are the key properties of methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 214.25 g/mol, XLogP of 0.34, 3 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-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135412048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).