[2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate

C9H10N2O3S — CID 122448842

IUPAC[2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate
SMILESCSc1ncc(CC(C)=O)c(OC=O)n1
InChIInChI=1S/C9H10N2O3S/c1-6(13)3-7-4-10-9(15-2)11-8(7)14-5-12/h4-5H,3H2,1-2H3
InChIKeySBQFYHJYBYQHOL-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.87
Rot. Bonds5

About [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate

[2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate (PubChem CID 122448842) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate.

Molecular Properties

Compound Name[2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate
PubChem CID122448842
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name[2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate
SMILESCSc1ncc(CC(C)=O)c(OC=O)n1
InChIInChI=1S/C9H10N2O3S/c1-6(13)3-7-4-10-9(15-2)11-8(7)14-5-12/h4-5H,3H2,1-2H3
InChIKeySBQFYHJYBYQHOL-UHFFFAOYSA-N
XLogP0.87
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate?
The IUPAC name of [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate (CID 122448842) is [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate.
What is the SMILES notation for [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate?
The canonical SMILES for [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate is CSc1ncc(CC(C)=O)c(OC=O)n1.
What is the InChIKey of [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate?
The InChIKey is SBQFYHJYBYQHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-6(13)3-7-4-10-9(15-2)11-8(7)14-5-12/h4-5H,3H2,1-2H3.
What are the key properties of [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate?
[2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate has a molecular weight of 226.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfanyl-5-(2-oxopropyl)pyrimidin-4-yl] formate is sourced from PubChem (CID 122448842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).