tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate

C19H20BrClN4O2 — CID 146625138

IUPACtert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ncnc3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C19H20BrClN4O2/c1-18(2,3)27-17(26)25-6-4-19(10-22,5-7-25)16-12-8-14(21)13(20)9-15(12)23-11-24-16/h8-9,11H,4-7H2,1-3H3
InChIKeyUKIBXRAMWKEYLZ-UHFFFAOYSA-N
MW451.75 g/mol
LogP4.84
Rot. Bonds1

About tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate

tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate (PubChem CID 146625138) has the molecular formula C19H20BrClN4O2 and a molecular weight of 451.75 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
PubChem CID146625138
Molecular FormulaC19H20BrClN4O2
Molecular Weight451.75 g/mol
Exact Mass450.05
IUPAC Nametert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ncnc3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C19H20BrClN4O2/c1-18(2,3)27-17(26)25-6-4-19(10-22,5-7-25)16-12-8-14(21)13(20)9-15(12)23-11-24-16/h8-9,11H,4-7H2,1-3H3
InChIKeyUKIBXRAMWKEYLZ-UHFFFAOYSA-N
XLogP4.84
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.75
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate with MolForge

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Related Compounds

butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate
CID 175577048
4-(7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 150881837
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate
CID 143699079
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
CID 59551761
1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
CID 58770778
tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
CID 144829282
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721102
tert-butyl 4-cyano-4-(4-fluoro-5-triethylsilyl-2-pyridinyl)piperidine-1-carboxylate
CID 44514533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate (CID 146625138) is tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2ncnc3cc(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate?
The InChIKey is UKIBXRAMWKEYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN4O2/c1-18(2,3)27-17(26)25-6-4-19(10-22,5-7-25)16-12-8-14(21)13(20)9-15(12)23-11-24-16/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate?
tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate has a molecular weight of 451.75 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 146625138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).