4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde

C12H18ClN3O2 — CID 169313907

IUPAC4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCCCCCO
InChIInChI=1S/C12H18ClN3O2/c13-11-10(8-18)12(16-9-15-11)14-6-4-2-1-3-5-7-17/h8-9,17H,1-7H2,(H,14,15,16)
InChIKeyVWFZCEKYDWUMSF-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.30
Rot. Bonds9

About 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde (PubChem CID 169313907) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde
PubChem CID169313907
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCCCCCO
InChIInChI=1S/C12H18ClN3O2/c13-11-10(8-18)12(16-9-15-11)14-6-4-2-1-3-5-7-17/h8-9,17H,1-7H2,(H,14,15,16)
InChIKeyVWFZCEKYDWUMSF-UHFFFAOYSA-N
XLogP2.30
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde (CID 169313907) is 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCCCCCCO.
What is the InChIKey of 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde?
The InChIKey is VWFZCEKYDWUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-11-10(8-18)12(16-9-15-11)14-6-4-2-1-3-5-7-17/h8-9,17H,1-7H2,(H,14,15,16).
What are the key properties of 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(7-hydroxyheptylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 169313907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).