4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid

C19H21BrClFN4O2 — CID 122602096

IUPAC4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid
SMILESC=Cc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C19H21BrClFN4O2/c1-5-13-23-16-10(8-11(21)14(20)15(16)22)17(24-13)25-6-7-26(18(27)28)12(9-25)19(2,3)4/h5,8,12H,1,6-7,9H2,2-4H3,(H,27,28)
InChIKeyOCKCMNUZTHONNZ-UHFFFAOYSA-N
MW471.76 g/mol
LogP5.04
Rot. Bonds2

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

4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 122602096) has the molecular formula C19H21BrClFN4O2 and a molecular weight of 471.76 g/mol. Its IUPAC name is 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID122602096
Molecular FormulaC19H21BrClFN4O2
Molecular Weight471.76 g/mol
Exact Mass470.05
IUPAC Name4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid
SMILESC=Cc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C19H21BrClFN4O2/c1-5-13-23-16-10(8-11(21)14(20)15(16)22)17(24-13)25-6-7-26(18(27)28)12(9-25)19(2,3)4/h5,8,12H,1,6-7,9H2,2-4H3,(H,27,28)
InChIKeyOCKCMNUZTHONNZ-UHFFFAOYSA-N
XLogP5.04
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.76
LogP ≤ 55.04
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-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid (CID 122602096) is 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid is C=Cc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is OCKCMNUZTHONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN4O2/c1-5-13-23-16-10(8-11(21)14(20)15(16)22)17(24-13)25-6-7-26(18(27)28)12(9-25)19(2,3)4/h5,8,12H,1,6-7,9H2,2-4H3,(H,27,28).
What are the key properties of 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid?
4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 471.76 g/mol, XLogP of 5.04, 2 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-2-ethenyl-8-fluoroquinazolin-4-yl)-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122602096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).