3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal

C9H12N2O2 — CID 63041508

IUPAC3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal
SMILESCc1cc(C)n(CCC=O)c(=O)n1
InChIInChI=1S/C9H12N2O2/c1-7-6-8(2)11(4-3-5-12)9(13)10-7/h5-6H,3-4H2,1-2H3
InChIKeySZRGOJXTQDWQMY-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.45
Rot. Bonds3

About 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal

3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal (PubChem CID 63041508) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal
PubChem CID63041508
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal
SMILESCc1cc(C)n(CCC=O)c(=O)n1
InChIInChI=1S/C9H12N2O2/c1-7-6-8(2)11(4-3-5-12)9(13)10-7/h5-6H,3-4H2,1-2H3
InChIKeySZRGOJXTQDWQMY-UHFFFAOYSA-N
XLogP0.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal (CID 63041508) is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal is Cc1cc(C)n(CCC=O)c(=O)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal?
The InChIKey is SZRGOJXTQDWQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7-6-8(2)11(4-3-5-12)9(13)10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal?
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal has a molecular weight of 180.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanal is sourced from PubChem (CID 63041508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).