tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate

C17H19BrF2N4O2 — CID 118019153

IUPACtert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(F)cc23)CC1
InChIInChI=1S/C17H19BrF2N4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3
InChIKeyVIOMTUPJRXJFIU-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.73
Rot. Bonds1

About tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 118019153) has the molecular formula C17H19BrF2N4O2 and a molecular weight of 429.27 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID118019153
Molecular FormulaC17H19BrF2N4O2
Molecular Weight429.27 g/mol
Exact Mass428.07
IUPAC Nametert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(F)cc23)CC1
InChIInChI=1S/C17H19BrF2N4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3
InChIKeyVIOMTUPJRXJFIU-UHFFFAOYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate (CID 118019153) is tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(F)cc23)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is VIOMTUPJRXJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.73, 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-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 118019153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).