1-(5-bromopyrimidin-2-yl)-1,4-diazepane

C9H13BrN4 — CID 2761040

IUPAC1-(5-bromopyrimidin-2-yl)-1,4-diazepane
SMILESBrc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C9H13BrN4/c10-8-6-12-9(13-7-8)14-4-1-2-11-3-5-14/h6-7,11H,1-5H2
InChIKeyXKAYYTATJMNDJA-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.04
Rot. Bonds1

About 1-(5-bromopyrimidin-2-yl)-1,4-diazepane

1-(5-bromopyrimidin-2-yl)-1,4-diazepane (PubChem CID 2761040) has the molecular formula C9H13BrN4 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-1,4-diazepane
PubChem CID2761040
Molecular FormulaC9H13BrN4
Molecular Weight257.13 g/mol
Exact Mass256.03
IUPAC Name1-(5-bromopyrimidin-2-yl)-1,4-diazepane
SMILESBrc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C9H13BrN4/c10-8-6-12-9(13-7-8)14-4-1-2-11-3-5-14/h6-7,11H,1-5H2
InChIKeyXKAYYTATJMNDJA-UHFFFAOYSA-N
XLogP1.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-5-bromopyrimidine
CID 231310
5-Fluoro-2-(piperazin-1-yl)pyrimidine
CID 10058158
5-Bromo-N-methylpyrimidin-2-amine
CID 13098184
5-Bromo-N,N-dimethylpyrimidin-2-amine
CID 12735315
1-(5-Bromopyrimidin-2-yl)piperazine
CID 2757175
5-bromo-N-cyclopropylpyrimidin-4-amine
CID 66341876
5-Bromo-2-(pyrrolidin-1-yl)pyrimidine
CID 6622013
1-Pyrimidin-2-yl-1,4-diazepane
CID 2772409
5-Iodo-2-(piperazin-1-YL)pyrimidine
CID 15729876
(5-Bromopyrimidin-2-yl)methanamine
CID 52987854
1-(5-Bromopyrimidin-2-yl)ethan-1-amine
CID 63317417
(5-Bromopyrimidin-2-yl)methanamine hydrochloride
CID 72710399

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-1,4-diazepane (CID 2761040) is 1-(5-bromopyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-1,4-diazepane is Brc1cnc(N2CCCNCC2)nc1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-1,4-diazepane?
The InChIKey is XKAYYTATJMNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4/c10-8-6-12-9(13-7-8)14-4-1-2-11-3-5-14/h6-7,11H,1-5H2.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-1,4-diazepane?
1-(5-bromopyrimidin-2-yl)-1,4-diazepane has a molecular weight of 257.13 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 2761040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).