3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal

C9H12N2O2S — CID 10656173

IUPAC3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal
SMILESCSc1ncc(C)c(=O)n1CCC=O
InChIInChI=1S/C9H12N2O2S/c1-7-6-10-9(14-2)11(8(7)13)4-3-5-12/h5-6H,3-4H2,1-2H3
InChIKeyIGBKHVLRMDHQMD-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.86
Rot. Bonds4

About 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal

3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal (PubChem CID 10656173) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal
PubChem CID10656173
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal
SMILESCSc1ncc(C)c(=O)n1CCC=O
InChIInChI=1S/C9H12N2O2S/c1-7-6-10-9(14-2)11(8(7)13)4-3-5-12/h5-6H,3-4H2,1-2H3
InChIKeyIGBKHVLRMDHQMD-UHFFFAOYSA-N
XLogP0.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal (CID 10656173) is 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal is CSc1ncc(C)c(=O)n1CCC=O.
What is the InChIKey of 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal?
The InChIKey is IGBKHVLRMDHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7-6-10-9(14-2)11(8(7)13)4-3-5-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal?
3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal has a molecular weight of 212.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propanal is sourced from PubChem (CID 10656173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).