1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane

C13H16ClN5 — CID 22488899

IUPAC1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane
SMILESClc1cc(N2CCCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C13H16ClN5/c14-11-9-12(18-6-3-1-2-4-7-18)17-13(16-11)19-8-5-15-10-19/h5,8-10H,1-4,6-7H2
InChIKeyJDYSOSZDHZDDBZ-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.70
Rot. Bonds2

About 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane

1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane (PubChem CID 22488899) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane
PubChem CID22488899
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane
SMILESClc1cc(N2CCCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C13H16ClN5/c14-11-9-12(18-6-3-1-2-4-7-18)17-13(16-11)19-8-5-15-10-19/h5,8-10H,1-4,6-7H2
InChIKeyJDYSOSZDHZDDBZ-UHFFFAOYSA-N
XLogP2.70
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane (CID 22488899) is 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane is Clc1cc(N2CCCCCC2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane?
The InChIKey is JDYSOSZDHZDDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c14-11-9-12(18-6-3-1-2-4-7-18)17-13(16-11)19-8-5-15-10-19/h5,8-10H,1-4,6-7H2.
What are the key properties of 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane?
1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane has a molecular weight of 277.76 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane is sourced from PubChem (CID 22488899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).