tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate

C18H22BrFN4O3 — CID 142468997

IUPACtert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
SMILESCOc1cc(Br)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C18H22BrFN4O3/c1-18(2,3)27-17(25)24-7-5-23(6-8-24)16-13-12(26-4)9-11(19)14(20)15(13)21-10-22-16/h9-10H,5-8H2,1-4H3
InChIKeyOBYRKPLWUVQVHX-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 142468997) has the molecular formula C18H22BrFN4O3 and a molecular weight of 441.30 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID142468997
Molecular FormulaC18H22BrFN4O3
Molecular Weight441.30 g/mol
Exact Mass440.09
IUPAC Nametert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
SMILESCOc1cc(Br)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C18H22BrFN4O3/c1-18(2,3)27-17(25)24-7-5-23(6-8-24)16-13-12(26-4)9-11(19)14(20)15(13)21-10-22-16/h9-10H,5-8H2,1-4H3
InChIKeyOBYRKPLWUVQVHX-UHFFFAOYSA-N
XLogP3.60
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146251095
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate (CID 142468997) is tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate is COc1cc(Br)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is OBYRKPLWUVQVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O3/c1-18(2,3)27-17(25)24-7-5-23(6-8-24)16-13-12(26-4)9-11(19)14(20)15(13)21-10-22-16/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 142468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).