3-(4-methyl-2-oxopyrimidin-1-yl)propanal

C8H10N2O2 — CID 130485252

IUPAC3-(4-methyl-2-oxopyrimidin-1-yl)propanal
SMILESCc1ccn(CCC=O)c(=O)n1
InChIInChI=1S/C8H10N2O2/c1-7-3-5-10(4-2-6-11)8(12)9-7/h3,5-6H,2,4H2,1H3
InChIKeyHKGAZILADKASGK-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.14
Rot. Bonds3

About 3-(4-methyl-2-oxopyrimidin-1-yl)propanal

3-(4-methyl-2-oxopyrimidin-1-yl)propanal (PubChem CID 130485252) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(4-methyl-2-oxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(4-methyl-2-oxopyrimidin-1-yl)propanal
PubChem CID130485252
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-(4-methyl-2-oxopyrimidin-1-yl)propanal
SMILESCc1ccn(CCC=O)c(=O)n1
InChIInChI=1S/C8H10N2O2/c1-7-3-5-10(4-2-6-11)8(12)9-7/h3,5-6H,2,4H2,1H3
InChIKeyHKGAZILADKASGK-UHFFFAOYSA-N
XLogP0.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.14
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-methyl-2-oxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(4-methyl-2-oxopyrimidin-1-yl)propanal (CID 130485252) is 3-(4-methyl-2-oxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(4-methyl-2-oxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(4-methyl-2-oxopyrimidin-1-yl)propanal is Cc1ccn(CCC=O)c(=O)n1.
What is the InChIKey of 3-(4-methyl-2-oxopyrimidin-1-yl)propanal?
The InChIKey is HKGAZILADKASGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-7-3-5-10(4-2-6-11)8(12)9-7/h3,5-6H,2,4H2,1H3.
What are the key properties of 3-(4-methyl-2-oxopyrimidin-1-yl)propanal?
3-(4-methyl-2-oxopyrimidin-1-yl)propanal has a molecular weight of 166.18 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-oxopyrimidin-1-yl)propanal is sourced from PubChem (CID 130485252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).