2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate

C15H16BrN3O3 — CID 55603448

IUPAC2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCCOc1cccc(Br)c1)c1ncccn1
InChIInChI=1S/C15H16BrN3O3/c1-19(15-17-6-3-7-18-15)11-14(20)22-9-8-21-13-5-2-4-12(16)10-13/h2-7,10H,8-9,11H2,1H3
InChIKeyOGOREEZRTGVUIM-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.30
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate

2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 55603448) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID55603448
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCCOc1cccc(Br)c1)c1ncccn1
InChIInChI=1S/C15H16BrN3O3/c1-19(15-17-6-3-7-18-15)11-14(20)22-9-8-21-13-5-2-4-12(16)10-13/h2-7,10H,8-9,11H2,1H3
InChIKeyOGOREEZRTGVUIM-UHFFFAOYSA-N
XLogP2.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012247
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
CID 55315242
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449633
3-[2-(3-bromophenoxy)ethoxy]pyridine-2-carboxylic acid
CID 61380364
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425881
methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 60660073
2-bromo-3-[2-(3-bromophenoxy)ethoxy]pyridine
CID 62047656
3-(3-bromophenoxy)-N,N-bis(2-methoxyethyl)propanamide
CID 55348926
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 55603448) is 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCCOc1cccc(Br)c1)c1ncccn1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is OGOREEZRTGVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-19(15-17-6-3-7-18-15)11-14(20)22-9-8-21-13-5-2-4-12(16)10-13/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 366.22 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 55603448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).