N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine

C13H14BrN3O2 — CID 133270166

IUPACN-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NCCOc2cccc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O2/c1-18-12-5-6-15-13(17-12)16-7-8-19-11-4-2-3-10(14)9-11/h2-6,9H,7-8H2,1H3,(H,15,16,17)
InChIKeyLBOJWSYNPQIZHI-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine

N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine (PubChem CID 133270166) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine
PubChem CID133270166
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NCCOc2cccc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O2/c1-18-12-5-6-15-13(17-12)16-7-8-19-11-4-2-3-10(14)9-11/h2-6,9H,7-8H2,1H3,(H,15,16,17)
InChIKeyLBOJWSYNPQIZHI-UHFFFAOYSA-N
XLogP2.74
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 62989177
N-(4-methoxypyrimidin-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664484
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
4-[(3-bromophenyl)methoxy]-N-propylpyrimidin-2-amine
CID 82825921
4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
CID 22143006
4-methoxy-N-[3-(2-methoxyethoxy)propyl]pyrimidin-2-amine
CID 78818903
4-methoxy-N-(2-methoxy-2-methylpropyl)pyrimidin-2-amine
CID 115658463
N-ethyl-4-methoxypyrimidin-2-amine
CID 20510275
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
N-but-3-ynyl-4-methoxypyrimidin-2-amine
CID 112690842
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine (CID 133270166) is N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine is COc1ccnc(NCCOc2cccc(Br)c2)n1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine?
The InChIKey is LBOJWSYNPQIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-18-12-5-6-15-13(17-12)16-7-8-19-11-4-2-3-10(14)9-11/h2-6,9H,7-8H2,1H3,(H,15,16,17).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine?
N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine has a molecular weight of 324.18 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 133270166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).