2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate

C7H7N2O3S- — CID 19781543

IUPAC2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCSc1ncc(CC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-13-7-8-3-4(2-5(10)11)6(12)9-7/h3H,2H2,1H3,(H,10,11)(H,8,9,12)/p-1
InChIKeyNCQKNICRGJMBGC-UHFFFAOYSA-M
MW199.21 g/mol
LogP-1.22
Rot. Bonds3

About 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate

2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate (PubChem CID 19781543) has the molecular formula C7H7N2O3S- and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
PubChem CID19781543
Molecular FormulaC7H7N2O3S-
Molecular Weight199.21 g/mol
Exact Mass199.02
IUPAC Name2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCSc1ncc(CC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-13-7-8-3-4(2-5(10)11)6(12)9-7/h3H,2H2,1H3,(H,10,11)(H,8,9,12)/p-1
InChIKeyNCQKNICRGJMBGC-UHFFFAOYSA-M
XLogP-1.22
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The IUPAC name of 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate (CID 19781543) is 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate is CSc1ncc(CC(=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The InChIKey is NCQKNICRGJMBGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O3S/c1-13-7-8-3-4(2-5(10)11)6(12)9-7/h3H,2H2,1H3,(H,10,11)(H,8,9,12)/p-1.
What are the key properties of 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate has a molecular weight of 199.21 g/mol, XLogP of -1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 19781543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).