tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

C21H19Cl2F2N3O3 — CID 90235571

About tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90235571) has the molecular formula C21H19Cl2F2N3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
• PubChem CID: 90235571
• Molecular Formula: C21H19Cl2F2N3O3
• Molecular Weight: 470.30 g/mol
• Exact Mass: 469.08
• IUPAC Name: tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C21H19Cl2F2N3O3/c1-10(26-20(30)31-21(2,3)4)18-27-17-15(23)6-5-14(22)16(17)19(29)28(18)13-8-11(24)7-12(25)9-13/h5-10H,1-4H3,(H,26,30)
• InChIKey: ZPLMPZZXFCHZSP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.30
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90235571) is tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.

What is the InChIKey of tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

The InChIKey is ZPLMPZZXFCHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O3/c1-10(26-20(30)31-21(2,3)4)18-27-17-15(23)6-5-14(22)16(17)19(29)28(18)13-8-11(24)7-12(25)9-13/h5-10H,1-4H3,(H,26,30).

What are the key properties of tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 470.30 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90235571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).