tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate

C13H19BrN4O3 — CID 108864612

IUPACtert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cc(Br)ccn1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)17-7-6-16-11(19)18-10-8-9(14)4-5-15-10/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,15,16,18,19)
InChIKeyFDOPABFIXZIOBU-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate (PubChem CID 108864612) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
PubChem CID108864612
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Nametert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cc(Br)ccn1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)17-7-6-16-11(19)18-10-8-9(14)4-5-15-10/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,15,16,18,19)
InChIKeyFDOPABFIXZIOBU-UHFFFAOYSA-N
XLogP2.49
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887175
1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877451
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539
tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
CID 115695358
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
ethyl N-(4-bromo-2-pyridinyl)carbamate
CID 102820649
methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 164878096
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913036
tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate
CID 167574530
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate (CID 108864612) is tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)Nc1cc(Br)ccn1.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate?
The InChIKey is FDOPABFIXZIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)17-7-6-16-11(19)18-10-8-9(14)4-5-15-10/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,15,16,18,19).
What are the key properties of tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate has a molecular weight of 359.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108864612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).