2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine

C13H17BrN4 — CID 23965064

IUPAC2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine
SMILESBrc1c(CN2CCCCCC2)nc2ncccn12
InChIInChI=1S/C13H17BrN4/c14-12-11(10-17-7-3-1-2-4-8-17)16-13-15-6-5-9-18(12)13/h5-6,9H,1-4,7-8,10H2
InChIKeyZBDQGTCEXFBCNT-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.87
Rot. Bonds2

About 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine

2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine (PubChem CID 23965064) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine
PubChem CID23965064
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine
SMILESBrc1c(CN2CCCCCC2)nc2ncccn12
InChIInChI=1S/C13H17BrN4/c14-12-11(10-17-7-3-1-2-4-8-17)16-13-15-6-5-9-18(12)13/h5-6,9H,1-4,7-8,10H2
InChIKeyZBDQGTCEXFBCNT-UHFFFAOYSA-N
XLogP2.87
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine (CID 23965064) is 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine is Brc1c(CN2CCCCCC2)nc2ncccn12.
What is the InChIKey of 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine?
The InChIKey is ZBDQGTCEXFBCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c14-12-11(10-17-7-3-1-2-4-8-17)16-13-15-6-5-9-18(12)13/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine?
2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine has a molecular weight of 309.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-3-bromoimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 23965064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).