4-methylpyrimidine-2-carbaldehyde

C6H6N2O — CID 28950181

IUPAC4-methylpyrimidine-2-carbaldehyde
SMILESCc1ccnc(C=O)n1
InChIInChI=1S/C6H6N2O/c1-5-2-3-7-6(4-9)8-5/h2-4H,1H3
InChIKeyUBGSMHJOMIMVAW-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.60
Rot. Bonds1

About 4-methylpyrimidine-2-carbaldehyde

4-methylpyrimidine-2-carbaldehyde (PubChem CID 28950181) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 4-methylpyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-methylpyrimidine-2-carbaldehyde
PubChem CID28950181
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name4-methylpyrimidine-2-carbaldehyde
SMILESCc1ccnc(C=O)n1
InChIInChI=1S/C6H6N2O/c1-5-2-3-7-6(4-9)8-5/h2-4H,1H3
InChIKeyUBGSMHJOMIMVAW-UHFFFAOYSA-N
XLogP0.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpyrimidine-2-carbaldehyde?
The IUPAC name of 4-methylpyrimidine-2-carbaldehyde (CID 28950181) is 4-methylpyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-methylpyrimidine-2-carbaldehyde?
The canonical SMILES for 4-methylpyrimidine-2-carbaldehyde is Cc1ccnc(C=O)n1.
What is the InChIKey of 4-methylpyrimidine-2-carbaldehyde?
The InChIKey is UBGSMHJOMIMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-5-2-3-7-6(4-9)8-5/h2-4H,1H3.
What are the key properties of 4-methylpyrimidine-2-carbaldehyde?
4-methylpyrimidine-2-carbaldehyde has a molecular weight of 122.13 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyrimidine-2-carbaldehyde is sourced from PubChem (CID 28950181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).