2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate

C16H16BrF3N2O4 — CID 154932620

IUPAC2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCOc1nc(C(F)F)nc2c(F)cc(Br)cc12
InChIInChI=1S/C16H16BrF3N2O4/c1-16(2,3)26-15(23)25-5-4-24-14-9-6-8(17)7-10(18)11(9)21-13(22-14)12(19)20/h6-7,12H,4-5H2,1-3H3
InChIKeyKOILDJDCFYUQNH-UHFFFAOYSA-N
MW437.21 g/mol
LogP4.80
Rot. Bonds5

About 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate

2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate (PubChem CID 154932620) has the molecular formula C16H16BrF3N2O4 and a molecular weight of 437.21 g/mol. Its IUPAC name is 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate.

Molecular Properties

Compound Name2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate
PubChem CID154932620
Molecular FormulaC16H16BrF3N2O4
Molecular Weight437.21 g/mol
Exact Mass436.02
IUPAC Name2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCOc1nc(C(F)F)nc2c(F)cc(Br)cc12
InChIInChI=1S/C16H16BrF3N2O4/c1-16(2,3)26-15(23)25-5-4-24-14-9-6-8(17)7-10(18)11(9)21-13(22-14)12(19)20/h6-7,12H,4-5H2,1-3H3
InChIKeyKOILDJDCFYUQNH-UHFFFAOYSA-N
XLogP4.80
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid
CID 160999978
2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid
CID 158961258
tert-butyl 2-[2-ethyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]acetate
CID 157064989
methyl 2-[[8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate
CID 155091547
6-bromo-4-chloro-2-(difluoromethyl)-8-fluoroquinazoline
CID 114590969
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate
CID 153446305
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337
tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate
CID 154932651
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate?
The IUPAC name of 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate (CID 154932620) is 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate.
What is the SMILES notation for 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate?
The canonical SMILES for 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate is CC(C)(C)OC(=O)OCCOc1nc(C(F)F)nc2c(F)cc(Br)cc12.
What is the InChIKey of 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate?
The InChIKey is KOILDJDCFYUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O4/c1-16(2,3)26-15(23)25-5-4-24-14-9-6-8(17)7-10(18)11(9)21-13(22-14)12(19)20/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate?
2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate has a molecular weight of 437.21 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(difluoromethyl)-8-fluoroquinazolin-4-yl]oxyethyl tert-butyl carbonate is sourced from PubChem (CID 154932620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).