1-methyl-6-oxopyrimidine-5-carbaldehyde

C6H6N2O2 — CID 83872265

IUPAC1-methyl-6-oxopyrimidine-5-carbaldehyde
SMILESCn1cncc(C=O)c1=O
InChIInChI=1S/C6H6N2O2/c1-8-4-7-2-5(3-9)6(8)10/h2-4H,1H3
InChIKeyBZLOAMZNSZCFAI-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.41
Rot. Bonds1

About 1-methyl-6-oxopyrimidine-5-carbaldehyde

1-methyl-6-oxopyrimidine-5-carbaldehyde (PubChem CID 83872265) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1-methyl-6-oxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-methyl-6-oxopyrimidine-5-carbaldehyde
PubChem CID83872265
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1-methyl-6-oxopyrimidine-5-carbaldehyde
SMILESCn1cncc(C=O)c1=O
InChIInChI=1S/C6H6N2O2/c1-8-4-7-2-5(3-9)6(8)10/h2-4H,1H3
InChIKeyBZLOAMZNSZCFAI-UHFFFAOYSA-N
XLogP-0.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-6-oxopyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-methyl-6-oxopyrimidine-5-carbaldehyde (CID 83872265) is 1-methyl-6-oxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-methyl-6-oxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-methyl-6-oxopyrimidine-5-carbaldehyde is Cn1cncc(C=O)c1=O.
What is the InChIKey of 1-methyl-6-oxopyrimidine-5-carbaldehyde?
The InChIKey is BZLOAMZNSZCFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-8-4-7-2-5(3-9)6(8)10/h2-4H,1H3.
What are the key properties of 1-methyl-6-oxopyrimidine-5-carbaldehyde?
1-methyl-6-oxopyrimidine-5-carbaldehyde has a molecular weight of 138.13 g/mol, XLogP of -0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 83872265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).