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

C24H25ClF2N4O3 — CID 118010307

IUPACtert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccc(F)cc2F)c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C24H25ClF2N4O3/c1-24(2,3)34-23(32)31-9-7-30(8-10-31)22-16-12-17(25)19(15-6-5-14(26)11-18(15)27)21(33-4)20(16)28-13-29-22/h5-6,11-13H,7-10H2,1-4H3
InChIKeyKRABUOOISCSKFK-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.29
Rot. Bonds3

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

tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010307) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010307
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Nametert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccc(F)cc2F)c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C24H25ClF2N4O3/c1-24(2,3)34-23(32)31-9-7-30(8-10-31)22-16-12-17(25)19(15-6-5-14(26)11-18(15)27)21(33-4)20(16)28-13-29-22/h5-6,11-13H,7-10H2,1-4H3
InChIKeyKRABUOOISCSKFK-UHFFFAOYSA-N
XLogP5.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate (CID 118010307) is tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate is COc1c(-c2ccc(F)cc2F)c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.
What is the InChIKey of tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is KRABUOOISCSKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O3/c1-24(2,3)34-23(32)31-9-7-30(8-10-31)22-16-12-17(25)19(15-6-5-14(26)11-18(15)27)21(33-4)20(16)28-13-29-22/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).