4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid

C14H13BrClFN4O2 — CID 122602095

IUPAC4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)O
InChIInChI=1S/C14H13BrClFN4O2/c1-7-5-20(2-3-21(7)14(22)23)13-8-4-9(16)10(15)11(17)12(8)18-6-19-13/h4,6-7H,2-3,5H2,1H3,(H,22,23)
InChIKeyZWDSLGQUVWEGQP-UHFFFAOYSA-N
MW403.64 g/mol
LogP3.37
Rot. Bonds1

About 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid

4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid (PubChem CID 122602095) has the molecular formula C14H13BrClFN4O2 and a molecular weight of 403.64 g/mol. Its IUPAC name is 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid
PubChem CID122602095
Molecular FormulaC14H13BrClFN4O2
Molecular Weight403.64 g/mol
Exact Mass401.99
IUPAC Name4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)O
InChIInChI=1S/C14H13BrClFN4O2/c1-7-5-20(2-3-21(7)14(22)23)13-8-4-9(16)10(15)11(17)12(8)18-6-19-13/h4,6-7H,2-3,5H2,1H3,(H,22,23)
InChIKeyZWDSLGQUVWEGQP-UHFFFAOYSA-N
XLogP3.37
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 53.37
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
7-Bromo-4,6-dichloro-8-fluoroquinazoline
CID 118009673
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

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid (CID 122602095) is 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)O.
What is the InChIKey of 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid?
The InChIKey is ZWDSLGQUVWEGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4O2/c1-7-5-20(2-3-21(7)14(22)23)13-8-4-9(16)10(15)11(17)12(8)18-6-19-13/h4,6-7H,2-3,5H2,1H3,(H,22,23).
What are the key properties of 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid?
4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid has a molecular weight of 403.64 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122602095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).