5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid

C68H84Br4N14O16 — CID 157449416

About 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid

5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid (PubChem CID 157449416) has the molecular formula C68H84Br4N14O16 and a molecular weight of 1673.12 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
• PubChem CID: 157449416
• Molecular Formula: C68H84Br4N14O16
• Molecular Weight: 1673.12 g/mol
• Exact Mass: 1668.29
• IUPAC Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN1CCOCC1C(=O)N2.COC(=O)C1CCCOC1.COC(=O)C1COCCN1Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C(O)/C=C/c1cnc2c(c1)CN1CCOCC1C(=O)N2.O=C1Nc2ncc(Br)cc2CN2CCOCC12
• InChI: InChI=1S/C18H23N3O4.C14H15N3O4.C12H16BrN3O3.C11H12BrN3O2.C7H12O3.C6H6Br2N2/c1-18(2,3)25-15(22)5-4-12-8-13-10-21-6-7-24-11-14(21)17(23)20-16(13)19-9-12;18-12(19)2-1-9-5-10-7-17-3-4-21-8-11(17)14(20)16-13(10)15-6-9;1-18-12(17)10-7-19-3-2-16(10)6-8-4-9(13)5-15-11(8)14;12-8-3-7-5-15-1-2-17-6-9(15)11(16)14-10(7)13-4-8;1-9-7(8)6-3-2-4-10-5-6;7-2-4-1-5(8)3-10-6(4)9/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,19,20,23);1-2,5-6,11H,3-4,7-8H2,(H,18,19)(H,15,16,20);4-5,10H,2-3,6-7H2,1H3,(H2,14,15);3-4,9H,1-2,5-6H2,(H,13,14,16);6H,2-5H2,1H3;1,3H,2H2,(H2,9,10)/b5-4+;2-1+
• InChIKey: BSPWAQYODSVBBL-ITMKPXIYSA-N
• XLogP: 6.63
• TPSA: 379.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1673.12
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid (CID 157449416) is 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid.

What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid is CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN1CCOCC1C(=O)N2.COC(=O)C1CCCOC1.COC(=O)C1COCCN1Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C(O)/C=C/c1cnc2c(c1)CN1CCOCC1C(=O)N2.O=C1Nc2ncc(Br)cc2CN2CCOCC12.

What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

The InChIKey is BSPWAQYODSVBBL-ITMKPXIYSA-N. The full InChI is InChI=1S/C18H23N3O4.C14H15N3O4.C12H16BrN3O3.C11H12BrN3O2.C7H12O3.C6H6Br2N2/c1-18(2,3)25-15(22)5-4-12-8-13-10-21-6-7-24-11-14(21)17(23)20-16(13)19-9-12;18-12(19)2-1-9-5-10-7-17-3-4-21-8-11(17)14(20)16-13(10)15-6-9;1-18-12(17)10-7-19-3-2-16(10)6-8-4-9(13)5-15-11(8)14;12-8-3-7-5-15-1-2-17-6-9(15)11(16)14-10(7)13-4-8;1-9-7(8)6-3-2-4-10-5-6;7-2-4-1-5(8)3-10-6(4)9/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,19,20,23);1-2,5-6,11H,3-4,7-8H2,(H,18,19)(H,15,16,20);4-5,10H,2-3,6-7H2,1H3,(H2,14,15);3-4,9H,1-2,5-6H2,(H,13,14,16);6H,2-5H2,1H3;1,3H,2H2,(H2,9,10)/b5-4+;2-1+;;;;.

What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid has a molecular weight of 1673.12 g/mol, XLogP of 6.63, 9 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;tert-butyl (E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 4-[(2-amino-5-bromo-3-pyridinyl)methyl]morpholine-3-carboxylate;methyl oxane-3-carboxylate;(E)-3-(10-oxo-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid is sourced from PubChem (CID 157449416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).