5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate

C24H26Br4N6O5 — CID 158304742

IUPAC5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate
SMILESCCOC(=O)COCc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C1COCc2cc(Br)cnc2N1
InChIInChI=1S/C10H13BrN2O3.C8H7BrN2O2.C6H6Br2N2/c1-2-16-9(14)6-15-5-7-3-8(11)4-13-10(7)12;9-6-1-5-3-13-4-7(12)11-8(5)10-2-6;7-2-4-1-5(8)3-10-6(4)9/h3-4H,2,5-6H2,1H3,(H2,12,13);1-2H,3-4H2,(H,10,11,12);1,3H,2H2,(H2,9,10)
InChIKeyGMYBHIQUNKFFPN-UHFFFAOYSA-N
MW798.12 g/mol
LogP5.14
Rot. Bonds6

About 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate

5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate (PubChem CID 158304742) has the molecular formula C24H26Br4N6O5 and a molecular weight of 798.12 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate
PubChem CID158304742
Molecular FormulaC24H26Br4N6O5
Molecular Weight798.12 g/mol
Exact Mass793.87
IUPAC Name5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate
SMILESCCOC(=O)COCc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C1COCc2cc(Br)cnc2N1
InChIInChI=1S/C10H13BrN2O3.C8H7BrN2O2.C6H6Br2N2/c1-2-16-9(14)6-15-5-7-3-8(11)4-13-10(7)12;9-6-1-5-3-13-4-7(12)11-8(5)10-2-6;7-2-4-1-5(8)3-10-6(4)9/h3-4H,2,5-6H2,1H3,(H2,12,13);1-2H,3-4H2,(H,10,11,12);1,3H,2H2,(H2,9,10)
InChIKeyGMYBHIQUNKFFPN-UHFFFAOYSA-N
XLogP5.14
TPSA164.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.12
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide
CID 162131310
5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromopyridine-2,3-diamine
CID 158300570
7-bromo-2-methylidene-1,5-dihydropyrido[2,3-e][1,4]oxazepine
CID 90061297
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate
CID 123924091
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 155892914
5-bromo-3-(methoxymethyl)pyridin-2-amine
CID 84682381
6-(1-ethoxyethenyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 167066836
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
CID 160986543
3-(ethoxymethyl)-5-methylpyridin-2-amine
CID 79568919
ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate
CID 143612144
3-(2-amino-5-bromo-3-pyridinyl)-2-methylpropanoic acid
CID 84709726

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate?
The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate (CID 158304742) is 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate.
What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate?
The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate is CCOC(=O)COCc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C1COCc2cc(Br)cnc2N1.
What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate?
The InChIKey is GMYBHIQUNKFFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3.C8H7BrN2O2.C6H6Br2N2/c1-2-16-9(14)6-15-5-7-3-8(11)4-13-10(7)12;9-6-1-5-3-13-4-7(12)11-8(5)10-2-6;7-2-4-1-5(8)3-10-6(4)9/h3-4H,2,5-6H2,1H3,(H2,12,13);1-2H,3-4H2,(H,10,11,12);1,3H,2H2,(H2,9,10).
What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate?
5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate has a molecular weight of 798.12 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate is sourced from PubChem (CID 158304742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).