3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine

C8H13BrN4 — CID 83180764

IUPAC3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine
SMILESCC(CCN)Nc1ncncc1Br
InChIInChI=1S/C8H13BrN4/c1-6(2-3-10)13-8-7(9)4-11-5-12-8/h4-6H,2-3,10H2,1H3,(H,11,12,13)
InChIKeyIRXBATCERCDZPY-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.39
Rot. Bonds4

About 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine

3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine (PubChem CID 83180764) has the molecular formula C8H13BrN4 and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine
PubChem CID83180764
Molecular FormulaC8H13BrN4
Molecular Weight245.12 g/mol
Exact Mass244.03
IUPAC Name3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine
SMILESCC(CCN)Nc1ncncc1Br
InChIInChI=1S/C8H13BrN4/c1-6(2-3-10)13-8-7(9)4-11-5-12-8/h4-6H,2-3,10H2,1H3,(H,11,12,13)
InChIKeyIRXBATCERCDZPY-UHFFFAOYSA-N
XLogP1.39
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine?
The IUPAC name of 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine (CID 83180764) is 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine is CC(CCN)Nc1ncncc1Br.
What is the InChIKey of 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine?
The InChIKey is IRXBATCERCDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4/c1-6(2-3-10)13-8-7(9)4-11-5-12-8/h4-6H,2-3,10H2,1H3,(H,11,12,13).
What are the key properties of 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine?
3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine has a molecular weight of 245.12 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine is sourced from PubChem (CID 83180764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).