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

C9H12N2O2 — CID 63768681

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

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

3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal (PubChem CID 63768681) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal
PubChem CID63768681
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal
SMILESCc1cc(=O)n(CCC=O)c(C)n1
InChIInChI=1S/C9H12N2O2/c1-7-6-9(13)11(4-3-5-12)8(2)10-7/h5-6H,3-4H2,1-2H3
InChIKeyVKLCYVUOPOHVDS-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-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal (CID 63768681) is 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal is Cc1cc(=O)n(CCC=O)c(C)n1.
What is the InChIKey of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal?
The InChIKey is VKLCYVUOPOHVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7-6-9(13)11(4-3-5-12)8(2)10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal?
3-(2,4-dimethyl-6-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-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanal is sourced from PubChem (CID 63768681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).