tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate

C21H29BrN4O2 — CID 156822694

IUPACtert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCCc1cc(Br)cc2cnc(NC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C21H29BrN4O2/c1-5-15-9-17(22)10-16-12-24-19(25-18(15)16)23-11-14-7-6-8-26(13-14)20(27)28-21(2,3)4/h9-10,12,14H,5-8,11,13H2,1-4H3,(H,23,24,25)/t14-/m1/s1
InChIKeyIETWIHQMEHHEBZ-CQSZACIVSA-N
MW449.39 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 156822694) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID156822694
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Nametert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCCc1cc(Br)cc2cnc(NC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C21H29BrN4O2/c1-5-15-9-17(22)10-16-12-24-19(25-18(15)16)23-11-14-7-6-8-26(13-14)20(27)28-21(2,3)4/h9-10,12,14H,5-8,11,13H2,1-4H3,(H,23,24,25)/t14-/m1/s1
InChIKeyIETWIHQMEHHEBZ-CQSZACIVSA-N
XLogP5.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822716
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 129273214
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
tert-butyl (3S)-3-[[[6-[4-[(2-chlorophenyl)sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 156822785
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 140882424
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 156822694) is tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate is CCc1cc(Br)cc2cnc(NC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is IETWIHQMEHHEBZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c1-5-15-9-17(22)10-16-12-24-19(25-18(15)16)23-11-14-7-6-8-26(13-14)20(27)28-21(2,3)4/h9-10,12,14H,5-8,11,13H2,1-4H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 449.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156822694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).