pyrimidine-5-carbaldehyde

C5H4N2O — CID 2761034

IUPACpyrimidine-5-carbaldehyde
SMILESO=Cc1cncnc1
InChIInChI=1S/C5H4N2O/c8-3-5-1-6-4-7-2-5/h1-4H
InChIKeyFREJAOSUHFGDBW-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.29
Rot. Bonds1

About pyrimidine-5-carbaldehyde

pyrimidine-5-carbaldehyde (PubChem CID 2761034) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Namepyrimidine-5-carbaldehyde
PubChem CID2761034
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Namepyrimidine-5-carbaldehyde
SMILESO=Cc1cncnc1
InChIInChI=1S/C5H4N2O/c8-3-5-1-6-4-7-2-5/h1-4H
InChIKeyFREJAOSUHFGDBW-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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Frequently Asked Questions

What is the IUPAC name of pyrimidine-5-carbaldehyde?
The IUPAC name of pyrimidine-5-carbaldehyde (CID 2761034) is pyrimidine-5-carbaldehyde.
What is the SMILES notation for pyrimidine-5-carbaldehyde?
The canonical SMILES for pyrimidine-5-carbaldehyde is O=Cc1cncnc1.
What is the InChIKey of pyrimidine-5-carbaldehyde?
The InChIKey is FREJAOSUHFGDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c8-3-5-1-6-4-7-2-5/h1-4H.
What are the key properties of pyrimidine-5-carbaldehyde?
pyrimidine-5-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-5-carbaldehyde is sourced from PubChem (CID 2761034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).