tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate

C21H20Cl3FN4O3 — CID 90063461

IUPACtert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C21H20Cl3FN4O3/c1-10(26-20(31)32-21(2,3)4)18-27-15-7-5-6-12(22)16(15)19(30)29(18)28-17-13(23)8-11(25)9-14(17)24/h5-10,28H,1-4H3,(H,26,31)/t10-/m0/s1
InChIKeyGXBHXDJLDFWFSR-JTQLQIEISA-N
MW501.77 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90063461) has the molecular formula C21H20Cl3FN4O3 and a molecular weight of 501.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90063461
Molecular FormulaC21H20Cl3FN4O3
Molecular Weight501.77 g/mol
Exact Mass500.06
IUPAC Nametert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C21H20Cl3FN4O3/c1-10(26-20(31)32-21(2,3)4)18-27-15-7-5-6-12(22)16(15)19(30)29(18)28-17-13(23)8-11(25)9-14(17)24/h5-10,28H,1-4H3,(H,26,31)/t10-/m0/s1
InChIKeyGXBHXDJLDFWFSR-JTQLQIEISA-N
XLogP5.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.77
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90063461) is tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is GXBHXDJLDFWFSR-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20Cl3FN4O3/c1-10(26-20(31)32-21(2,3)4)18-27-15-7-5-6-12(22)16(15)19(30)29(18)28-17-13(23)8-11(25)9-14(17)24/h5-10,28H,1-4H3,(H,26,31)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 501.77 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90063461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).