2-pyrimidin-2-ylpyrimidine-4-carbaldehyde

C9H6N4O — CID 62748251

IUPAC2-pyrimidin-2-ylpyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ncccn2)n1
InChIInChI=1S/C9H6N4O/c14-6-7-2-5-12-9(13-7)8-10-3-1-4-11-8/h1-6H
InChIKeyOIEGSMRJUAOAHT-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.75
Rot. Bonds2

About 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde

2-pyrimidin-2-ylpyrimidine-4-carbaldehyde (PubChem CID 62748251) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-pyrimidin-2-ylpyrimidine-4-carbaldehyde
PubChem CID62748251
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name2-pyrimidin-2-ylpyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ncccn2)n1
InChIInChI=1S/C9H6N4O/c14-6-7-2-5-12-9(13-7)8-10-3-1-4-11-8/h1-6H
InChIKeyOIEGSMRJUAOAHT-UHFFFAOYSA-N
XLogP0.75
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-pyrimidin-2-ylpyrimidine-4-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 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde?
The IUPAC name of 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde (CID 62748251) is 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde?
The canonical SMILES for 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde is O=Cc1ccnc(-c2ncccn2)n1.
What is the InChIKey of 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde?
The InChIKey is OIEGSMRJUAOAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c14-6-7-2-5-12-9(13-7)8-10-3-1-4-11-8/h1-6H.
What are the key properties of 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde?
2-pyrimidin-2-ylpyrimidine-4-carbaldehyde has a molecular weight of 186.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 62748251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).