tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate

C9H13BrN4O2 — CID 74788504

IUPACtert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ncc(Br)cn1
InChIInChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)14-13-7-11-4-6(10)5-12-7/h4-5H,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyQWJRMGBFMCHITC-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate

tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate (PubChem CID 74788504) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate
PubChem CID74788504
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Nametert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ncc(Br)cn1
InChIInChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)14-13-7-11-4-6(10)5-12-7/h4-5H,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyQWJRMGBFMCHITC-UHFFFAOYSA-N
XLogP2.09
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclobutylmethyl)amino]carbamate
CID 46915378
1,1-Dimethylethyl 2-(5-bromo-2-cyano-4-pyrimidinyl)-2-cyclopentylhydrazinecarboxylate
CID 46915662
Tert-butyl 2-(5-bromo-2-cyanopyrimidin-4-yl)-2-isobutylhydrazine-1-carboxylate
CID 46915671
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915808
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclopropylmethyl)amino]carbamate
CID 46915377
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate
CID 46915661
tert-butyl N-(5-bromopyrimidin-2-yl)-N-((tert-butoxy)carbonyl)carbamate
CID 11977091
5-Bromo-2-(tert-butoxy)pyrimidine
CID 14242657
tert-butyl N-(5-bromo-2-chloropyrimidin-4-yl)carbamate
CID 144037526
tert-butyl N-(5-bromopyrimidin-4-yl)carbamate
CID 165914242
Tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinecarboxylate
CID 124896195
tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
CID 177168159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate (CID 74788504) is tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate is CC(C)(C)OC(=O)NNc1ncc(Br)cn1.
What is the InChIKey of tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate?
The InChIKey is QWJRMGBFMCHITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)14-13-7-11-4-6(10)5-12-7/h4-5H,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate?
tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate has a molecular weight of 289.13 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromopyrimidin-2-yl)amino]carbamate is sourced from PubChem (CID 74788504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).