5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C30H44Br2N4O9 — CID 158578081

IUPAC5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)cn1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ccc(Br)cn1
InChIInChI=1S/C15H21BrN2O4.C10H18O5.C5H5BrN2/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-8-7-10(16)9-17-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-4-1-2-5(7)8-3-4/h7-9H,1-6H3;1-6H3;1-3H,(H2,7,8)
InChIKeyHSXGCTAVKARVBJ-UHFFFAOYSA-N
MW764.51 g/mol
LogP8.82
Rot. Bonds1

About 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 158578081) has the molecular formula C30H44Br2N4O9 and a molecular weight of 764.51 g/mol. Its IUPAC name is 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID158578081
Molecular FormulaC30H44Br2N4O9
Molecular Weight764.51 g/mol
Exact Mass762.15
IUPAC Name5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)cn1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ccc(Br)cn1
InChIInChI=1S/C15H21BrN2O4.C10H18O5.C5H5BrN2/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-8-7-10(16)9-17-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-4-1-2-5(7)8-3-4/h7-9H,1-6H3;1-6H3;1-3H,(H2,7,8)
InChIKeyHSXGCTAVKARVBJ-UHFFFAOYSA-N
XLogP8.82
TPSA169.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.51
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate with MolForge

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Related Compounds

4-Boc-1-(5-bromo-2-pyridyl)piperazine
CID 11244775
2-(Boc-amino)-5-bromopyridine
CID 16217843
tert-butyl N-(4-bromopyridin-2-yl)carbamate
CID 11680626
tert-Butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate
CID 53217365
tert-Butyl (3-bromopyridin-2-yl)carbamate
CID 19704035
Di-tert-butyl (5-bromopyridin-2-yl)-2-imidodicarbonate
CID 18549621
(5-Bromo-6-fluoro-pyridin-2-yl)-(5-fluoro-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57619177
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
CID 58259243
tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
CID 142318571
tert-butyl N-[(4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251895
tert-butyl N-[(3S,4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251898
tert-butyl N-[(3R,4S)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 153361659

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 158578081) is 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)cn1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ccc(Br)cn1.
What is the InChIKey of 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is HSXGCTAVKARVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4.C10H18O5.C5H5BrN2/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-8-7-10(16)9-17-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-4-1-2-5(7)8-3-4/h7-9H,1-6H3;1-6H3;1-3H,(H2,7,8).
What are the key properties of 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 764.51 g/mol, XLogP of 8.82, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-2-amine;tert-butyl N-(5-bromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 158578081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).