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

C13H10BrCl2FN4O2 — CID 118010458

IUPAC4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C13H10BrCl2FN4O2/c14-8-7(15)5-6-10(9(8)17)18-12(16)19-11(6)20-1-3-21(4-2-20)13(22)23/h5H,1-4H2,(H,22,23)
InChIKeyABHKZSGBFXDLHD-UHFFFAOYSA-N
MW424.06 g/mol
LogP3.64
Rot. Bonds1

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

4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid (PubChem CID 118010458) has the molecular formula C13H10BrCl2FN4O2 and a molecular weight of 424.06 g/mol. Its IUPAC name is 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
PubChem CID118010458
Molecular FormulaC13H10BrCl2FN4O2
Molecular Weight424.06 g/mol
Exact Mass421.93
IUPAC Name4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C13H10BrCl2FN4O2/c14-8-7(15)5-6-10(9(8)17)18-12(16)19-11(6)20-1-3-21(4-2-20)13(22)23/h5H,1-4H2,(H,22,23)
InChIKeyABHKZSGBFXDLHD-UHFFFAOYSA-N
XLogP3.64
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.06
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid (CID 118010458) is 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is ABHKZSGBFXDLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2FN4O2/c14-8-7(15)5-6-10(9(8)17)18-12(16)19-11(6)20-1-3-21(4-2-20)13(22)23/h5H,1-4H2,(H,22,23).
What are the key properties of 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 424.06 g/mol, XLogP of 3.64, 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)piperazine-1-carboxylic acid is sourced from PubChem (CID 118010458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).