4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde

C13H19N3O3 — CID 15349636

IUPAC4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde
SMILESCOc1nc(OC)c(C=O)c(N2CCCCCC2)n1
InChIInChI=1S/C13H19N3O3/c1-18-12-10(9-17)11(14-13(15-12)19-2)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKeyUYAXQLQJSYXMKF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.69
Rot. Bonds4

About 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde

4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde (PubChem CID 15349636) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde
PubChem CID15349636
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde
SMILESCOc1nc(OC)c(C=O)c(N2CCCCCC2)n1
InChIInChI=1S/C13H19N3O3/c1-18-12-10(9-17)11(14-13(15-12)19-2)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKeyUYAXQLQJSYXMKF-UHFFFAOYSA-N
XLogP1.69
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-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-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde?
The IUPAC name of 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde (CID 15349636) is 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde is COc1nc(OC)c(C=O)c(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde?
The InChIKey is UYAXQLQJSYXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-18-12-10(9-17)11(14-13(15-12)19-2)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde?
4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde has a molecular weight of 265.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde is sourced from PubChem (CID 15349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).