5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine

C13H22BrN5O — CID 91661715

IUPAC5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
SMILESCCOCCN1CCN(c2ncc(Br)c(NC)n2)CC1
InChIInChI=1S/C13H22BrN5O/c1-3-20-9-8-18-4-6-19(7-5-18)13-16-10-11(14)12(15-2)17-13/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyRPDDIVSJQZGTID-UHFFFAOYSA-N
MW344.26 g/mol
LogP1.44
Rot. Bonds6

About 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine

5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 91661715) has the molecular formula C13H22BrN5O and a molecular weight of 344.26 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
PubChem CID91661715
Molecular FormulaC13H22BrN5O
Molecular Weight344.26 g/mol
Exact Mass343.10
IUPAC Name5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
SMILESCCOCCN1CCN(c2ncc(Br)c(NC)n2)CC1
InChIInChI=1S/C13H22BrN5O/c1-3-20-9-8-18-4-6-19(7-5-18)13-16-10-11(14)12(15-2)17-13/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyRPDDIVSJQZGTID-UHFFFAOYSA-N
XLogP1.44
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine (CID 91661715) is 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine is CCOCCN1CCN(c2ncc(Br)c(NC)n2)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is RPDDIVSJQZGTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O/c1-3-20-9-8-18-4-6-19(7-5-18)13-16-10-11(14)12(15-2)17-13/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 344.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 91661715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).