4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde

C8H8ClN3O2 — CID 130995551

IUPAC4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CC(O)C1
InChIInChI=1S/C8H8ClN3O2/c9-7-6(3-13)8(11-4-10-7)12-1-5(14)2-12/h3-5,14H,1-2H2
InChIKeyRNGHCRPIHWAZDL-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.12
Rot. Bonds2

About 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde

4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde (PubChem CID 130995551) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde
PubChem CID130995551
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CC(O)C1
InChIInChI=1S/C8H8ClN3O2/c9-7-6(3-13)8(11-4-10-7)12-1-5(14)2-12/h3-5,14H,1-2H2
InChIKeyRNGHCRPIHWAZDL-UHFFFAOYSA-N
XLogP0.12
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde (CID 130995551) is 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1N1CC(O)C1.
What is the InChIKey of 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde?
The InChIKey is RNGHCRPIHWAZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-7-6(3-13)8(11-4-10-7)12-1-5(14)2-12/h3-5,14H,1-2H2.
What are the key properties of 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde?
4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde has a molecular weight of 213.62 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 130995551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).