1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane

C13H20ClN5 — CID 13474699

IUPAC1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane
SMILESClc1nc(N2CCCCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C13H20ClN5/c14-11-15-12(18-7-3-1-2-4-8-18)17-13(16-11)19-9-5-6-10-19/h1-10H2
InChIKeyQGNTUQXWCHGPDR-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.51
Rot. Bonds2

About 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane

1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane (PubChem CID 13474699) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane
PubChem CID13474699
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane
SMILESClc1nc(N2CCCCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C13H20ClN5/c14-11-15-12(18-7-3-1-2-4-8-18)17-13(16-11)19-9-5-6-10-19/h1-10H2
InChIKeyQGNTUQXWCHGPDR-UHFFFAOYSA-N
XLogP2.51
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane?
The IUPAC name of 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane (CID 13474699) is 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane.
What is the SMILES notation for 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane?
The canonical SMILES for 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane is Clc1nc(N2CCCCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane?
The InChIKey is QGNTUQXWCHGPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c14-11-15-12(18-7-3-1-2-4-8-18)17-13(16-11)19-9-5-6-10-19/h1-10H2.
What are the key properties of 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane?
1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane has a molecular weight of 281.79 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)azepane is sourced from PubChem (CID 13474699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).