tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

C19H23BrClFN4O2 — CID 135387432

IUPACtert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23BrClFN4O2/c1-10-8-26(18(27)28-19(3,4)5)11(2)7-25(10)17-12-6-13(21)14(20)15(22)16(12)23-9-24-17/h6,9-11H,7-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyDVUBDTNHOKGKBU-QWRGUYRKSA-N
MW473.77 g/mol
LogP5.02
Rot. Bonds1

About tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387432) has the molecular formula C19H23BrClFN4O2 and a molecular weight of 473.77 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135387432
Molecular FormulaC19H23BrClFN4O2
Molecular Weight473.77 g/mol
Exact Mass472.07
IUPAC Nametert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23BrClFN4O2/c1-10-8-26(18(27)28-19(3,4)5)11(2)7-25(10)17-12-6-13(21)14(20)15(22)16(12)23-9-24-17/h6,9-11H,7-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyDVUBDTNHOKGKBU-QWRGUYRKSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507420
tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387635
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-8-oxo-9-(trideuteriomethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166463263
tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387882
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017
tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369103

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 135387432) is tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is DVUBDTNHOKGKBU-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H23BrClFN4O2/c1-10-8-26(18(27)28-19(3,4)5)11(2)7-25(10)17-12-6-13(21)14(20)15(22)16(12)23-9-24-17/h6,9-11H,7-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 473.77 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).