tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate

C11H17BrN4O2 — CID 115714879

IUPACtert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncncc1Br
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-14-9-8(12)6-13-7-16-9/h6-7H,4-5H2,1-3H3,(H,15,17)(H,13,14,16)
InChIKeyQYNCUZYOSQNLGS-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate (PubChem CID 115714879) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
PubChem CID115714879
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Nametert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncncc1Br
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-14-9-8(12)6-13-7-16-9/h6-7H,4-5H2,1-3H3,(H,15,17)(H,13,14,16)
InChIKeyQYNCUZYOSQNLGS-UHFFFAOYSA-N
XLogP2.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate
CID 70812241
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CID 103949623
5-[(5-bromopyrimidin-4-yl)amino]pentanamide
CID 103915031
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
CID 155787018
5-bromo-N-(2-ethoxyethyl)pyrimidin-4-amine
CID 66340987
tert-butyl N-[5-(hydroxymethyl)pyrimidin-4-yl]carbamate
CID 141329462
N-[2-[(5-iodopyrimidin-4-yl)amino]ethyl]acetamide
CID 66340325
N-[2-[(5-aminopyrimidin-4-yl)amino]ethyl]acetamide
CID 79917896
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate (CID 115714879) is tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncncc1Br.
What is the InChIKey of tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate?
The InChIKey is QYNCUZYOSQNLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-14-9-8(12)6-13-7-16-9/h6-7H,4-5H2,1-3H3,(H,15,17)(H,13,14,16).
What are the key properties of tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate has a molecular weight of 317.19 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 115714879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).