6-acetylpyrimidine-4-carbaldehyde

C7H6N2O2 — CID 142891374

IUPAC6-acetylpyrimidine-4-carbaldehyde
SMILESCC(=O)c1cc(C=O)ncn1
InChIInChI=1S/C7H6N2O2/c1-5(11)7-2-6(3-10)8-4-9-7/h2-4H,1H3
InChIKeyKUZUUBUJZFVBFW-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.49
Rot. Bonds2

About 6-acetylpyrimidine-4-carbaldehyde

6-acetylpyrimidine-4-carbaldehyde (PubChem CID 142891374) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 6-acetylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-acetylpyrimidine-4-carbaldehyde
PubChem CID142891374
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name6-acetylpyrimidine-4-carbaldehyde
SMILESCC(=O)c1cc(C=O)ncn1
InChIInChI=1S/C7H6N2O2/c1-5(11)7-2-6(3-10)8-4-9-7/h2-4H,1H3
InChIKeyKUZUUBUJZFVBFW-UHFFFAOYSA-N
XLogP0.49
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.49
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 6-acetylpyrimidine-4-carbaldehyde?
The IUPAC name of 6-acetylpyrimidine-4-carbaldehyde (CID 142891374) is 6-acetylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-acetylpyrimidine-4-carbaldehyde?
The canonical SMILES for 6-acetylpyrimidine-4-carbaldehyde is CC(=O)c1cc(C=O)ncn1.
What is the InChIKey of 6-acetylpyrimidine-4-carbaldehyde?
The InChIKey is KUZUUBUJZFVBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-5(11)7-2-6(3-10)8-4-9-7/h2-4H,1H3.
What are the key properties of 6-acetylpyrimidine-4-carbaldehyde?
6-acetylpyrimidine-4-carbaldehyde has a molecular weight of 150.14 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 142891374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).