N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine

C12H13BrN4 — CID 66340617

IUPACN-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine
SMILESNc1ccc(CCNc2ncncc2Br)cc1
InChIInChI=1S/C12H13BrN4/c13-11-7-15-8-17-12(11)16-6-5-9-1-3-10(14)4-2-9/h1-4,7-8H,5-6,14H2,(H,15,16,17)
InChIKeyAIUWDXLUFJAKJP-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.48
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine

N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine (PubChem CID 66340617) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine
PubChem CID66340617
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine
SMILESNc1ccc(CCNc2ncncc2Br)cc1
InChIInChI=1S/C12H13BrN4/c13-11-7-15-8-17-12(11)16-6-5-9-1-3-10(14)4-2-9/h1-4,7-8H,5-6,14H2,(H,15,16,17)
InChIKeyAIUWDXLUFJAKJP-UHFFFAOYSA-N
XLogP2.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-bromopyrimidin-4-yl)benzene-1,4-diamine
CID 66339869
2-[(5-bromopyrimidin-4-yl)amino]ethanesulfonamide
CID 66340107
[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 107232275
N-[2-(4-aminophenyl)ethyl]-5-bromopyridin-3-amine
CID 114194215
5-[(5-bromopyrimidin-4-yl)amino]pentanamide
CID 103915031
5-bromo-N-(2-ethoxyethyl)pyrimidin-4-amine
CID 66340987
N-[2-(4-aminophenyl)ethyl]pyridin-4-amine
CID 61220223
N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine
CID 61220420
5-bromo-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 66339705
N-(5-bromopyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 66342800
5-bromo-N-(5,5,5-trifluoropentyl)pyrimidin-4-amine
CID 115486607
N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine
CID 66319954

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine (CID 66340617) is N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine is Nc1ccc(CCNc2ncncc2Br)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine?
The InChIKey is AIUWDXLUFJAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c13-11-7-15-8-17-12(11)16-6-5-9-1-3-10(14)4-2-9/h1-4,7-8H,5-6,14H2,(H,15,16,17).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine?
N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine has a molecular weight of 293.17 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-bromopyrimidin-4-amine is sourced from PubChem (CID 66340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).