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

C10H12BrN5O2 — CID 143664026

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nc(C#N)ncc1Br
InChIInChI=1S/C10H12BrN5O2/c1-10(2,3)18-9(17)16-15-8-6(11)5-13-7(4-12)14-8/h5H,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyPHHATCXMNOUXHV-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.96
Rot. Bonds2

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

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate (PubChem CID 143664026) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
PubChem CID143664026
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nc(C#N)ncc1Br
InChIInChI=1S/C10H12BrN5O2/c1-10(2,3)18-9(17)16-15-8-6(11)5-13-7(4-12)14-8/h5H,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyPHHATCXMNOUXHV-UHFFFAOYSA-N
XLogP1.96
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
CID 46915373
5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile
CID 69373656
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[(6-bromo-5-chloro-2-pyridinyl)amino]carbamate
CID 174657616
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879
tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate
CID 69088343
tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate (CID 143664026) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate is CC(C)(C)OC(=O)NNc1nc(C#N)ncc1Br.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
The InChIKey is PHHATCXMNOUXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-10(2,3)18-9(17)16-15-8-6(11)5-13-7(4-12)14-8/h5H,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate has a molecular weight of 314.14 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 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)amino]carbamate is sourced from PubChem (CID 143664026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).