2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid

C24H25ClF2N4O3 — CID 118010305

IUPAC2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1c(-c2ccc(F)cc2F)c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)ncnc12
InChIInChI=1S/C24H25ClF2N4O3/c1-24(2,3)18-11-30(7-8-31(18)23(32)33)22-15-10-16(25)19(14-6-5-13(26)9-17(14)27)21(34-4)20(15)28-12-29-22/h5-6,9-10,12,18H,7-8,11H2,1-4H3,(H,32,33)
InChIKeyHLUJGNUIVGTPLV-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.45
Rot. Bonds3

About 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010305) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010305
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Name2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1c(-c2ccc(F)cc2F)c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)ncnc12
InChIInChI=1S/C24H25ClF2N4O3/c1-24(2,3)18-11-30(7-8-31(18)23(32)33)22-15-10-16(25)19(14-6-5-13(26)9-17(14)27)21(34-4)20(15)28-12-29-22/h5-6,9-10,12,18H,7-8,11H2,1-4H3,(H,32,33)
InChIKeyHLUJGNUIVGTPLV-UHFFFAOYSA-N
XLogP5.45
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010305) is 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid is COc1c(-c2ccc(F)cc2F)c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)ncnc12.
What is the InChIKey of 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is HLUJGNUIVGTPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O3/c1-24(2,3)18-11-30(7-8-31(18)23(32)33)22-15-10-16(25)19(14-6-5-13(26)9-17(14)27)21(34-4)20(15)28-12-29-22/h5-6,9-10,12,18H,7-8,11H2,1-4H3,(H,32,33).
What are the key properties of 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 490.94 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).