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

C24H25F3N4O2 — CID 118010436

IUPACtert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1-c1ccc(F)cc1F
InChIInChI=1S/C24H25F3N4O2/c1-14-11-17-21(20(27)19(14)16-6-5-15(25)12-18(16)26)28-13-29-22(17)30-7-9-31(10-8-30)23(32)33-24(2,3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyQRORVBBIHKBWRW-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.08
Rot. Bonds2

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

tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010436) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010436
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Nametert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1-c1ccc(F)cc1F
InChIInChI=1S/C24H25F3N4O2/c1-14-11-17-21(20(27)19(14)16-6-5-15(25)12-18(16)26)28-13-29-22(17)30-7-9-31(10-8-30)23(32)33-24(2,3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyQRORVBBIHKBWRW-UHFFFAOYSA-N
XLogP5.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate (CID 118010436) is tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1-c1ccc(F)cc1F.
What is the InChIKey of tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is QRORVBBIHKBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-14-11-17-21(20(27)19(14)16-6-5-15(25)12-18(16)26)28-13-29-22(17)30-7-9-31(10-8-30)23(32)33-24(2,3)4/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).