4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid

C15H14BrCl2FN4O2 — CID 130202105

IUPAC4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC(C)N1C(=O)O
InChIInChI=1S/C15H14BrCl2FN4O2/c1-6-4-22(5-7(2)23(6)15(24)25)13-8-3-9(17)10(16)11(19)12(8)20-14(18)21-13/h3,6-7H,4-5H2,1-2H3,(H,24,25)
InChIKeyAKKMZIKEBDIHPV-UHFFFAOYSA-N
MW452.11 g/mol
LogP4.42
Rot. Bonds1

About 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid

4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 130202105) has the molecular formula C15H14BrCl2FN4O2 and a molecular weight of 452.11 g/mol. Its IUPAC name is 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID130202105
Molecular FormulaC15H14BrCl2FN4O2
Molecular Weight452.11 g/mol
Exact Mass449.97
IUPAC Name4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC(C)N1C(=O)O
InChIInChI=1S/C15H14BrCl2FN4O2/c1-6-4-22(5-7(2)23(6)15(24)25)13-8-3-9(17)10(16)11(19)12(8)20-14(18)21-13/h3,6-7H,4-5H2,1-2H3,(H,24,25)
InChIKeyAKKMZIKEBDIHPV-UHFFFAOYSA-N
XLogP4.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.11
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid (CID 130202105) is 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid is CC1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC(C)N1C(=O)O.
What is the InChIKey of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is AKKMZIKEBDIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2FN4O2/c1-6-4-22(5-7(2)23(6)15(24)25)13-8-3-9(17)10(16)11(19)12(8)20-14(18)21-13/h3,6-7H,4-5H2,1-2H3,(H,24,25).
What are the key properties of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 452.11 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 130202105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).