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

C14H20BrN5O2 — CID 46915373

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
SMILESCCCCN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Br
InChIInChI=1S/C14H20BrN5O2/c1-5-6-7-20(19-13(21)22-14(2,3)4)12-10(15)9-17-11(8-16)18-12/h9H,5-7H2,1-4H3,(H,19,21)
InChIKeyQJDCZKVNIZTULM-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.16
Rot. Bonds5

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

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate (PubChem CID 46915373) has the molecular formula C14H20BrN5O2 and a molecular weight of 370.25 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
PubChem CID46915373
Molecular FormulaC14H20BrN5O2
Molecular Weight370.25 g/mol
Exact Mass369.08
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
SMILESCCCCN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Br
InChIInChI=1S/C14H20BrN5O2/c1-5-6-7-20(19-13(21)22-14(2,3)4)12-10(15)9-17-11(8-16)18-12/h9H,5-7H2,1-4H3,(H,19,21)
InChIKeyQJDCZKVNIZTULM-UHFFFAOYSA-N
XLogP3.16
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
CID 143664026
tert-butyl N-[hexyl(quinoxalin-2-yl)amino]carbamate
CID 155747432
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide
CID 46914475
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 46914199
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
CID 46914194
tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate
CID 70286781
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
CID 46914474
4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide
CID 71024229
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide
CID 70318321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate (CID 46915373) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate is CCCCN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Br.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate?
The InChIKey is QJDCZKVNIZTULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5O2/c1-5-6-7-20(19-13(21)22-14(2,3)4)12-10(15)9-17-11(8-16)18-12/h9H,5-7H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate has a molecular weight of 370.25 g/mol, XLogP of 3.16, 5 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)-butylamino]carbamate is sourced from PubChem (CID 46915373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).