tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

C23H20FN5O3 — CID 90236896

IUPACtert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C23H20FN5O3/c1-23(2,3)32-22(31)27-8-7-19-28-18-6-4-5-15(13-26)20(18)21(30)29(19)17-10-14(12-25)9-16(24)11-17/h4-6,9-11H,7-8H2,1-3H3,(H,27,31)
InChIKeyPTUDWMYENITHDQ-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90236896) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90236896
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Nametert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C23H20FN5O3/c1-23(2,3)32-22(31)27-8-7-19-28-18-6-4-5-15(13-26)20(18)21(30)29(19)17-10-14(12-25)9-16(24)11-17/h4-6,9-11H,7-8H2,1-3H3,(H,27,31)
InChIKeyPTUDWMYENITHDQ-UHFFFAOYSA-N
XLogP3.34
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236975
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236817
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237046
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]methyl N-tert-butylcarbamate
CID 140810079
3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile
CID 90236958
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90236896) is tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is PTUDWMYENITHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-23(2,3)32-22(31)27-8-7-19-28-18-6-4-5-15(13-26)20(18)21(30)29(19)17-10-14(12-25)9-16(24)11-17/h4-6,9-11H,7-8H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 433.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90236896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).