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

C19H22BrCl2FN4O2 — CID 130202300

IUPACtert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrCl2FN4O2/c1-9-7-26(8-10(2)27(9)18(28)29-19(3,4)5)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16/h6,9-10H,7-8H2,1-5H3
InChIKeyMTUAHDYLYNJXIG-UHFFFAOYSA-N
MW508.22 g/mol
LogP5.67
Rot. Bonds1

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

tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 130202300) has the molecular formula C19H22BrCl2FN4O2 and a molecular weight of 508.22 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID130202300
Molecular FormulaC19H22BrCl2FN4O2
Molecular Weight508.22 g/mol
Exact Mass506.03
IUPAC Nametert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrCl2FN4O2/c1-9-7-26(8-10(2)27(9)18(28)29-19(3,4)5)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16/h6,9-10H,7-8H2,1-5H3
InChIKeyMTUAHDYLYNJXIG-UHFFFAOYSA-N
XLogP5.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.22
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 130202300) is tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is MTUAHDYLYNJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl2FN4O2/c1-9-7-26(8-10(2)27(9)18(28)29-19(3,4)5)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16/h6,9-10H,7-8H2,1-5H3.
What are the key properties of tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 508.22 g/mol, XLogP of 5.67, 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-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 130202300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).