pyrimidine-4-carbaldehyde

C5H4N2O — CID 11412355

IUPACpyrimidine-4-carbaldehyde
SMILESO=Cc1ccncn1
InChIInChI=1S/C5H4N2O/c8-3-5-1-2-6-4-7-5/h1-4H
InChIKeyOKULHRWWYCFJAB-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.29
Rot. Bonds1

About pyrimidine-4-carbaldehyde

pyrimidine-4-carbaldehyde (PubChem CID 11412355) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Namepyrimidine-4-carbaldehyde
PubChem CID11412355
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Namepyrimidine-4-carbaldehyde
SMILESO=Cc1ccncn1
InChIInChI=1S/C5H4N2O/c8-3-5-1-2-6-4-7-5/h1-4H
InChIKeyOKULHRWWYCFJAB-UHFFFAOYSA-N
XLogP0.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Pyrimidin-4-yl)ethanone
CID 538060
2-Methoxypyrimidine-4-carbaldehyde
CID 10329356
Pyrimidine-4-carboxamide
CID 17861762
2-Chloropyrimidine-4-carboxamide
CID 247028
2-chloro-N-methoxy-N-methylpyrimidine-4-carboxamide
CID 77231350
1-(2-Aminopyrimidin-4-yl)ethan-1-one
CID 13582270
2-(Trifluoromethyl)pyrimidine-4-carboxamide
CID 17750126
4-(Trifluoromethyl)pyrimidine-2-carbaldehyde
CID 17800078
4-Methylpyrimidine-5-carbaldehyde
CID 20285334
2-Chloropyrimidine-4-carbaldehyde
CID 21667839
2-Methylpyrimidine-4-carbaldehyde
CID 22062945
6-Methylpyrimidine-4-carbaldehyde
CID 22185217

Frequently Asked Questions

What is the IUPAC name of pyrimidine-4-carbaldehyde?
The IUPAC name of pyrimidine-4-carbaldehyde (CID 11412355) is pyrimidine-4-carbaldehyde.
What is the SMILES notation for pyrimidine-4-carbaldehyde?
The canonical SMILES for pyrimidine-4-carbaldehyde is O=Cc1ccncn1.
What is the InChIKey of pyrimidine-4-carbaldehyde?
The InChIKey is OKULHRWWYCFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c8-3-5-1-2-6-4-7-5/h1-4H.
What are the key properties of pyrimidine-4-carbaldehyde?
pyrimidine-4-carbaldehyde has a molecular weight of 108.10 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-4-carbaldehyde is sourced from PubChem (CID 11412355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).