10-pentadecylpyrimido[1,2-a]azepine

C24H38N2 — CID 66808180

IUPAC10-pentadecylpyrimido[1,2-a]azepine
SMILESCCCCCCCCCCCCCCCC1=C2N=CC=CN2C=CC=C1
InChIInChI=1S/C24H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-19-15-16-21-26-22-17-20-25-24(23)26/h15-17,19-22H,2-14,18H2,1H3
InChIKeyRGAZJZLWAWHYOX-UHFFFAOYSA-N
MW354.58 g/mol
LogP7.66
Rot. Bonds14

About 10-pentadecylpyrimido[1,2-a]azepine

10-pentadecylpyrimido[1,2-a]azepine (PubChem CID 66808180) has the molecular formula C24H38N2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 10-pentadecylpyrimido[1,2-a]azepine.

Molecular Properties

Compound Name10-pentadecylpyrimido[1,2-a]azepine
PubChem CID66808180
Molecular FormulaC24H38N2
Molecular Weight354.58 g/mol
Exact Mass354.30
IUPAC Name10-pentadecylpyrimido[1,2-a]azepine
SMILESCCCCCCCCCCCCCCCC1=C2N=CC=CN2C=CC=C1
InChIInChI=1S/C24H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-19-15-16-21-26-22-17-20-25-24(23)26/h15-17,19-22H,2-14,18H2,1H3
InChIKeyRGAZJZLWAWHYOX-UHFFFAOYSA-N
XLogP7.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-pentadecylpyrimido[1,2-a]azepine?
The IUPAC name of 10-pentadecylpyrimido[1,2-a]azepine (CID 66808180) is 10-pentadecylpyrimido[1,2-a]azepine.
What is the SMILES notation for 10-pentadecylpyrimido[1,2-a]azepine?
The canonical SMILES for 10-pentadecylpyrimido[1,2-a]azepine is CCCCCCCCCCCCCCCC1=C2N=CC=CN2C=CC=C1.
What is the InChIKey of 10-pentadecylpyrimido[1,2-a]azepine?
The InChIKey is RGAZJZLWAWHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-19-15-16-21-26-22-17-20-25-24(23)26/h15-17,19-22H,2-14,18H2,1H3.
What are the key properties of 10-pentadecylpyrimido[1,2-a]azepine?
10-pentadecylpyrimido[1,2-a]azepine has a molecular weight of 354.58 g/mol, XLogP of 7.66, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pentadecylpyrimido[1,2-a]azepine is sourced from PubChem (CID 66808180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).