1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane

C16H25ClN4 — CID 703703

IUPAC1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane
SMILESClc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C16H25ClN4/c17-14-13-15(20-9-5-1-2-6-10-20)19-16(18-14)21-11-7-3-4-8-12-21/h13H,1-12H2
InChIKeyBPKIYVGDYHFEED-UHFFFAOYSA-N
MW308.86 g/mol
LogP3.89
Rot. Bonds2

About 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane

1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane (PubChem CID 703703) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane
PubChem CID703703
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane
SMILESClc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C16H25ClN4/c17-14-13-15(20-9-5-1-2-6-10-20)19-16(18-14)21-11-7-3-4-8-12-21/h13H,1-12H2
InChIKeyBPKIYVGDYHFEED-UHFFFAOYSA-N
XLogP3.89
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane?
The IUPAC name of 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane (CID 703703) is 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane?
The canonical SMILES for 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane is Clc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane?
The InChIKey is BPKIYVGDYHFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c17-14-13-15(20-9-5-1-2-6-10-20)19-16(18-14)21-11-7-3-4-8-12-21/h13H,1-12H2.
What are the key properties of 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane?
1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane has a molecular weight of 308.86 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-6-chloropyrimidin-4-yl]azepane is sourced from PubChem (CID 703703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).