5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide

C66H83Br5N14O17 — CID 158300977

IUPAC5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide
SMILESBr.CCOC(=O)CN(CC(=O)OCC)Cc1cc(Br)cnc1N.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)OC(C)(C)C)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(Br)cc2C1.Nc1ncc(Br)cc1CBr
InChIInChI=1S/C19H25N3O5.C15H17N3O5.C14H20BrN3O4.C12H14BrN3O3.C6H6Br2N2.BrH/c1-5-26-17(25)12-22-10-14-8-13(6-7-16(24)27-19(2,3)4)9-20-18(14)21-15(23)11-22;1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;1-3-21-12(19)8-18(9-13(20)22-4-2)7-10-5-11(15)6-17-14(10)16;1-2-19-11(18)7-16-5-8-3-9(13)4-14-12(8)15-10(17)6-16;7-2-4-1-5(8)3-10-6(4)9;/h6-9H,5,10-12H2,1-4H3,(H,20,21,23);3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);5-6H,3-4,7-9H2,1-2H3,(H2,16,17);3-4H,2,5-7H2,1H3,(H,14,15,17);1,3H,2H2,(H2,9,10);1H/b7-6+;4-3+;;;;
InChIKeyPMVIFDYBFIQEOG-NAPBPKHHSA-N
MW1743.99 g/mol
LogP7.67
Rot. Bonds22

About 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide

5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide (PubChem CID 158300977) has the molecular formula C66H83Br5N14O17 and a molecular weight of 1743.99 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide
PubChem CID158300977
Molecular FormulaC66H83Br5N14O17
Molecular Weight1743.99 g/mol
Exact Mass1738.20
IUPAC Name5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide
SMILESBr.CCOC(=O)CN(CC(=O)OCC)Cc1cc(Br)cnc1N.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)OC(C)(C)C)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(Br)cc2C1.Nc1ncc(Br)cc1CBr
InChIInChI=1S/C19H25N3O5.C15H17N3O5.C14H20BrN3O4.C12H14BrN3O3.C6H6Br2N2.BrH/c1-5-26-17(25)12-22-10-14-8-13(6-7-16(24)27-19(2,3)4)9-20-18(14)21-15(23)11-22;1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;1-3-21-12(19)8-18(9-13(20)22-4-2)7-10-5-11(15)6-17-14(10)16;1-2-19-11(18)7-16-5-8-3-9(13)4-14-12(8)15-10(17)6-16;7-2-4-1-5(8)3-10-6(4)9;/h6-9H,5,10-12H2,1-4H3,(H,20,21,23);3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);5-6H,3-4,7-9H2,1-2H3,(H2,16,17);3-4H,2,5-7H2,1H3,(H,14,15,17);1,3H,2H2,(H2,9,10);1H/b7-6+;4-3+;;;;
InChIKeyPMVIFDYBFIQEOG-NAPBPKHHSA-N
XLogP7.67
TPSA411.85 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.99
LogP ≤ 57.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide?
The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide (CID 158300977) is 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide.
What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide?
The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide is Br.CCOC(=O)CN(CC(=O)OCC)Cc1cc(Br)cnc1N.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)OC(C)(C)C)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(Br)cc2C1.Nc1ncc(Br)cc1CBr.
What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide?
The InChIKey is PMVIFDYBFIQEOG-NAPBPKHHSA-N. The full InChI is InChI=1S/C19H25N3O5.C15H17N3O5.C14H20BrN3O4.C12H14BrN3O3.C6H6Br2N2.BrH/c1-5-26-17(25)12-22-10-14-8-13(6-7-16(24)27-19(2,3)4)9-20-18(14)21-15(23)11-22;1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;1-3-21-12(19)8-18(9-13(20)22-4-2)7-10-5-11(15)6-17-14(10)16;1-2-19-11(18)7-16-5-8-3-9(13)4-14-12(8)15-10(17)6-16;7-2-4-1-5(8)3-10-6(4)9;/h6-9H,5,10-12H2,1-4H3,(H,20,21,23);3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);5-6H,3-4,7-9H2,1-2H3,(H2,16,17);3-4H,2,5-7H2,1H3,(H,14,15,17);1,3H,2H2,(H2,9,10);1H/b7-6+;4-3+;;;;.
What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide?
5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide has a molecular weight of 1743.99 g/mol, XLogP of 7.67, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoate;(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;hydrobromide is sourced from PubChem (CID 158300977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).