tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate

C14H18BrN5O2 — CID 46915661

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(c1nc(C#N)ncc1Br)C1CCC1
InChIInChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)19-20(9-5-4-6-9)12-10(15)8-17-11(7-16)18-12/h8-9H,4-6H2,1-3H3,(H,19,21)
InChIKeyMUESRGKTAQIBBH-UHFFFAOYSA-N
MW368.24 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate (PubChem CID 46915661) has the molecular formula C14H18BrN5O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate
PubChem CID46915661
Molecular FormulaC14H18BrN5O2
Molecular Weight368.24 g/mol
Exact Mass367.06
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(c1nc(C#N)ncc1Br)C1CCC1
InChIInChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)19-20(9-5-4-6-9)12-10(15)8-17-11(7-16)18-12/h8-9H,4-6H2,1-3H3,(H,19,21)
InChIKeyMUESRGKTAQIBBH-UHFFFAOYSA-N
XLogP2.91
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate (CID 46915661) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate is CC(C)(C)OC(=O)NN(c1nc(C#N)ncc1Br)C1CCC1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate?
The InChIKey is MUESRGKTAQIBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)19-20(9-5-4-6-9)12-10(15)8-17-11(7-16)18-12/h8-9H,4-6H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate has a molecular weight of 368.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate is sourced from PubChem (CID 46915661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).