1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane

C11H15BrClN3 — CID 116638846

IUPAC1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane
SMILESClCC1CCCCCN1c1ncncc1Br
InChIInChI=1S/C11H15BrClN3/c12-10-7-14-8-15-11(10)16-5-3-1-2-4-9(16)6-13/h7-9H,1-6H2
InChIKeyCZDAZRODNYJZMS-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.23
Rot. Bonds2

About 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane

1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane (PubChem CID 116638846) has the molecular formula C11H15BrClN3 and a molecular weight of 304.62 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane.

Molecular Properties

Compound Name1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane
PubChem CID116638846
Molecular FormulaC11H15BrClN3
Molecular Weight304.62 g/mol
Exact Mass303.01
IUPAC Name1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane
SMILESClCC1CCCCCN1c1ncncc1Br
InChIInChI=1S/C11H15BrClN3/c12-10-7-14-8-15-11(10)16-5-3-1-2-4-9(16)6-13/h7-9H,1-6H2
InChIKeyCZDAZRODNYJZMS-UHFFFAOYSA-N
XLogP3.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 99856575
2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane
CID 116638871
1-(5-bromopyrimidin-4-yl)-2-methylazepane
CID 66321136
[1-(5-iodopyrimidin-4-yl)azepan-2-yl]methanamine
CID 116640270
3-bromo-2-[2-(chloromethyl)pyrrolidin-1-yl]pyridine
CID 63389740
5-bromo-2-[2-(chloromethyl)piperidin-1-yl]pyrimidine
CID 63873826
2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane
CID 116638899
4-(2-ethylpiperidin-1-yl)pyrimidin-5-amine
CID 79915702
5-bromo-4-(2-pyridin-4-ylpyrrolidin-1-yl)pyrimidine
CID 66340176
5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 128969802
[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-2-yl]methanol
CID 114836463
3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
CID 116638887

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane?
The IUPAC name of 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane (CID 116638846) is 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane.
What is the SMILES notation for 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane?
The canonical SMILES for 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane is ClCC1CCCCCN1c1ncncc1Br.
What is the InChIKey of 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane?
The InChIKey is CZDAZRODNYJZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3/c12-10-7-14-8-15-11(10)16-5-3-1-2-4-9(16)6-13/h7-9H,1-6H2.
What are the key properties of 1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane?
1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane has a molecular weight of 304.62 g/mol, XLogP of 3.23, 2 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-(chloromethyl)azepane is sourced from PubChem (CID 116638846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).