2-chloro-1,2-dihydropyrimidine-5-carbaldehyde

C5H5ClN2O — CID 173219527

IUPAC2-chloro-1,2-dihydropyrimidine-5-carbaldehyde
SMILESO=CC1=CNC(Cl)N=C1
InChIInChI=1S/C5H5ClN2O/c6-5-7-1-4(3-9)2-8-5/h1-3,5,7H
InChIKeyCXLDVICZVCFYSJ-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.27
Rot. Bonds1

About 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde

2-chloro-1,2-dihydropyrimidine-5-carbaldehyde (PubChem CID 173219527) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1,2-dihydropyrimidine-5-carbaldehyde
PubChem CID173219527
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name2-chloro-1,2-dihydropyrimidine-5-carbaldehyde
SMILESO=CC1=CNC(Cl)N=C1
InChIInChI=1S/C5H5ClN2O/c6-5-7-1-4(3-9)2-8-5/h1-3,5,7H
InChIKeyCXLDVICZVCFYSJ-UHFFFAOYSA-N
XLogP0.27
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde?
The IUPAC name of 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde (CID 173219527) is 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde?
The canonical SMILES for 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde is O=CC1=CNC(Cl)N=C1.
What is the InChIKey of 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde?
The InChIKey is CXLDVICZVCFYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c6-5-7-1-4(3-9)2-8-5/h1-3,5,7H.
What are the key properties of 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde?
2-chloro-1,2-dihydropyrimidine-5-carbaldehyde has a molecular weight of 144.56 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,2-dihydropyrimidine-5-carbaldehyde is sourced from PubChem (CID 173219527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).