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

C13H17N5 — CID 53015215

IUPAC1-(6-imidazol-1-ylpyrimidin-4-yl)azepane
SMILESc1cn(-c2cc(N3CCCCCC3)ncn2)cn1
InChIInChI=1S/C13H17N5/c1-2-4-7-17(6-3-1)12-9-13(16-10-15-12)18-8-5-14-11-18/h5,8-11H,1-4,6-7H2
InChIKeyBAVSAMNOEYJWPH-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.04
Rot. Bonds2

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

1-(6-imidazol-1-ylpyrimidin-4-yl)azepane (PubChem CID 53015215) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyrimidin-4-yl)azepane
PubChem CID53015215
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-(6-imidazol-1-ylpyrimidin-4-yl)azepane
SMILESc1cn(-c2cc(N3CCCCCC3)ncn2)cn1
InChIInChI=1S/C13H17N5/c1-2-4-7-17(6-3-1)12-9-13(16-10-15-12)18-8-5-14-11-18/h5,8-11H,1-4,6-7H2
InChIKeyBAVSAMNOEYJWPH-UHFFFAOYSA-N
XLogP2.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane (CID 53015215) is 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane is c1cn(-c2cc(N3CCCCCC3)ncn2)cn1.
What is the InChIKey of 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane?
The InChIKey is BAVSAMNOEYJWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-4-7-17(6-3-1)12-9-13(16-10-15-12)18-8-5-14-11-18/h5,8-11H,1-4,6-7H2.
What are the key properties of 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane?
1-(6-imidazol-1-ylpyrimidin-4-yl)azepane has a molecular weight of 243.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylpyrimidin-4-yl)azepane is sourced from PubChem (CID 53015215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).