tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate

C21H31BrN4O2 — CID 142590418

IUPACtert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate
SMILESCCc1cc(Br)cc2cnc(NCCCC(CC)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C21H31BrN4O2/c1-6-14-11-16(22)12-15-13-24-19(26-18(14)15)23-10-8-9-17(7-2)25-20(27)28-21(3,4)5/h11-13,17H,6-10H2,1-5H3,(H,25,27)(H,23,24,26)
InChIKeyKPSLPSHEIIPSDU-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.45
Rot. Bonds8

About tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate

tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate (PubChem CID 142590418) has the molecular formula C21H31BrN4O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate
PubChem CID142590418
Molecular FormulaC21H31BrN4O2
Molecular Weight451.41 g/mol
Exact Mass450.16
IUPAC Nametert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate
SMILESCCc1cc(Br)cc2cnc(NCCCC(CC)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C21H31BrN4O2/c1-6-14-11-16(22)12-15-13-24-19(26-18(14)15)23-10-8-9-17(7-2)25-20(27)28-21(3,4)5/h11-13,17H,6-10H2,1-5H3,(H,25,27)(H,23,24,26)
InChIKeyKPSLPSHEIIPSDU-UHFFFAOYSA-N
XLogP5.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.45
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

N-[3-[(6-bromoquinazolin-2-yl)amino]phenyl]acetamide
CID 145964189
tert-Butyl 2-(2-(2-(6-bromoquinazolin-4-ylamino)ethoxy)ethoxy)ethylcarbamate
CID 16044797
tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71184994
(S)-tert-butyl 1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethylcarbamate
CID 71204541
tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 78035804
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87425517
tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
CID 118974293
[4-[[6-Bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate
CID 137351379
6-Bromo-8-(1,1-difluoroethyl)quinazolin-2-amine
CID 137352097
6-Bromo-8-ethyl-2-fluoroquinazoline
CID 137352504
6-Bromo-8-ethyl-7-fluoroquinazolin-2-amine
CID 138676755
1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 138676771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate (CID 142590418) is tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate is CCc1cc(Br)cc2cnc(NCCCC(CC)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate?
The InChIKey is KPSLPSHEIIPSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4O2/c1-6-14-11-16(22)12-15-13-24-19(26-18(14)15)23-10-8-9-17(7-2)25-20(27)28-21(3,4)5/h11-13,17H,6-10H2,1-5H3,(H,25,27)(H,23,24,26).
What are the key properties of tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate?
tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate has a molecular weight of 451.41 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(6-bromo-8-ethylquinazolin-2-yl)amino]hexan-3-yl]carbamate is sourced from PubChem (CID 142590418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).