4-ethylpyrimidine-2-carbaldehyde

C7H8N2O — CID 83872234

IUPAC4-ethylpyrimidine-2-carbaldehyde
SMILESCCc1ccnc(C=O)n1
InChIInChI=1S/C7H8N2O/c1-2-6-3-4-8-7(5-10)9-6/h3-5H,2H2,1H3
InChIKeyPNJLEZXEFYIYQK-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.85
Rot. Bonds2

About 4-ethylpyrimidine-2-carbaldehyde

4-ethylpyrimidine-2-carbaldehyde (PubChem CID 83872234) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 4-ethylpyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-ethylpyrimidine-2-carbaldehyde
PubChem CID83872234
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name4-ethylpyrimidine-2-carbaldehyde
SMILESCCc1ccnc(C=O)n1
InChIInChI=1S/C7H8N2O/c1-2-6-3-4-8-7(5-10)9-6/h3-5H,2H2,1H3
InChIKeyPNJLEZXEFYIYQK-UHFFFAOYSA-N
XLogP0.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.85
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-ethylpyrimidine-2-carbaldehyde?
The IUPAC name of 4-ethylpyrimidine-2-carbaldehyde (CID 83872234) is 4-ethylpyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-ethylpyrimidine-2-carbaldehyde?
The canonical SMILES for 4-ethylpyrimidine-2-carbaldehyde is CCc1ccnc(C=O)n1.
What is the InChIKey of 4-ethylpyrimidine-2-carbaldehyde?
The InChIKey is PNJLEZXEFYIYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-6-3-4-8-7(5-10)9-6/h3-5H,2H2,1H3.
What are the key properties of 4-ethylpyrimidine-2-carbaldehyde?
4-ethylpyrimidine-2-carbaldehyde has a molecular weight of 136.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylpyrimidine-2-carbaldehyde is sourced from PubChem (CID 83872234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).