2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine

C13H15ClN4 — CID 45106209

IUPAC2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine
SMILESClc1nccc2nc(N3CCCCCC3)ncc12
InChIInChI=1S/C13H15ClN4/c14-12-10-9-16-13(17-11(10)5-6-15-12)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyKJMYBPLSUIXRIC-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.06
Rot. Bonds1

About 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine

2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine (PubChem CID 45106209) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine
PubChem CID45106209
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine
SMILESClc1nccc2nc(N3CCCCCC3)ncc12
InChIInChI=1S/C13H15ClN4/c14-12-10-9-16-13(17-11(10)5-6-15-12)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyKJMYBPLSUIXRIC-UHFFFAOYSA-N
XLogP3.06
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine (CID 45106209) is 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine is Clc1nccc2nc(N3CCCCCC3)ncc12.
What is the InChIKey of 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine?
The InChIKey is KJMYBPLSUIXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-12-10-9-16-13(17-11(10)5-6-15-12)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2.
What are the key properties of 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine?
2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine has a molecular weight of 262.74 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 45106209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).