1-(5-bromopyrimidin-4-yl)-2-methylazepane

C11H16BrN3 — CID 66321136

IUPAC1-(5-bromopyrimidin-4-yl)-2-methylazepane
SMILESCC1CCCCCN1c1ncncc1Br
InChIInChI=1S/C11H16BrN3/c1-9-5-3-2-4-6-15(9)11-10(12)7-13-8-14-11/h7-9H,2-6H2,1H3
InChIKeyNWDKXWHNISCEIA-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.01
Rot. Bonds1

About 1-(5-bromopyrimidin-4-yl)-2-methylazepane

1-(5-bromopyrimidin-4-yl)-2-methylazepane (PubChem CID 66321136) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-4-yl)-2-methylazepane.

Molecular Properties

Compound Name1-(5-bromopyrimidin-4-yl)-2-methylazepane
PubChem CID66321136
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name1-(5-bromopyrimidin-4-yl)-2-methylazepane
SMILESCC1CCCCCN1c1ncncc1Br
InChIInChI=1S/C11H16BrN3/c1-9-5-3-2-4-6-15(9)11-10(12)7-13-8-14-11/h7-9H,2-6H2,1H3
InChIKeyNWDKXWHNISCEIA-UHFFFAOYSA-N
XLogP3.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-4-yl)-2-methylazepane?
The IUPAC name of 1-(5-bromopyrimidin-4-yl)-2-methylazepane (CID 66321136) is 1-(5-bromopyrimidin-4-yl)-2-methylazepane.
What is the SMILES notation for 1-(5-bromopyrimidin-4-yl)-2-methylazepane?
The canonical SMILES for 1-(5-bromopyrimidin-4-yl)-2-methylazepane is CC1CCCCCN1c1ncncc1Br.
What is the InChIKey of 1-(5-bromopyrimidin-4-yl)-2-methylazepane?
The InChIKey is NWDKXWHNISCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c1-9-5-3-2-4-6-15(9)11-10(12)7-13-8-14-11/h7-9H,2-6H2,1H3.
What are the key properties of 1-(5-bromopyrimidin-4-yl)-2-methylazepane?
1-(5-bromopyrimidin-4-yl)-2-methylazepane has a molecular weight of 270.17 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-4-yl)-2-methylazepane is sourced from PubChem (CID 66321136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).