N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine

C7H11BrN4 — CID 117224384

IUPACN'-(4-bromopyrimidin-2-yl)propane-1,3-diamine
SMILESNCCCNc1nccc(Br)n1
InChIInChI=1S/C7H11BrN4/c8-6-2-5-11-7(12-6)10-4-1-3-9/h2,5H,1,3-4,9H2,(H,10,11,12)
InChIKeyKDQOIHFHTXQENL-UHFFFAOYSA-N
MW231.10 g/mol
LogP1.00
Rot. Bonds4

About N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine

N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine (PubChem CID 117224384) has the molecular formula C7H11BrN4 and a molecular weight of 231.10 g/mol. Its IUPAC name is N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-bromopyrimidin-2-yl)propane-1,3-diamine
PubChem CID117224384
Molecular FormulaC7H11BrN4
Molecular Weight231.10 g/mol
Exact Mass230.02
IUPAC NameN'-(4-bromopyrimidin-2-yl)propane-1,3-diamine
SMILESNCCCNc1nccc(Br)n1
InChIInChI=1S/C7H11BrN4/c8-6-2-5-11-7(12-6)10-4-1-3-9/h2,5H,1,3-4,9H2,(H,10,11,12)
InChIKeyKDQOIHFHTXQENL-UHFFFAOYSA-N
XLogP1.00
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine (CID 117224384) is N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine is NCCCNc1nccc(Br)n1.
What is the InChIKey of N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is KDQOIHFHTXQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4/c8-6-2-5-11-7(12-6)10-4-1-3-9/h2,5H,1,3-4,9H2,(H,10,11,12).
What are the key properties of N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine?
N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 231.10 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 117224384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).