2-(azepan-1-yl)pyrimidine-5-carbaldehyde

C11H15N3O — CID 62756388

IUPAC2-(azepan-1-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C11H15N3O/c15-9-10-7-12-11(13-8-10)14-5-3-1-2-4-6-14/h7-9H,1-6H2
InChIKeyIJZCKNJSMXSDTC-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.67
Rot. Bonds2

About 2-(azepan-1-yl)pyrimidine-5-carbaldehyde

2-(azepan-1-yl)pyrimidine-5-carbaldehyde (PubChem CID 62756388) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(azepan-1-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(azepan-1-yl)pyrimidine-5-carbaldehyde
PubChem CID62756388
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-(azepan-1-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C11H15N3O/c15-9-10-7-12-11(13-8-10)14-5-3-1-2-4-6-14/h7-9H,1-6H2
InChIKeyIJZCKNJSMXSDTC-UHFFFAOYSA-N
XLogP1.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(azepan-1-yl)pyrimidine-5-carbaldehyde (CID 62756388) is 2-(azepan-1-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(azepan-1-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(azepan-1-yl)pyrimidine-5-carbaldehyde is O=Cc1cnc(N2CCCCCC2)nc1.
What is the InChIKey of 2-(azepan-1-yl)pyrimidine-5-carbaldehyde?
The InChIKey is IJZCKNJSMXSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c15-9-10-7-12-11(13-8-10)14-5-3-1-2-4-6-14/h7-9H,1-6H2.
What are the key properties of 2-(azepan-1-yl)pyrimidine-5-carbaldehyde?
2-(azepan-1-yl)pyrimidine-5-carbaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 62756388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).