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

C21H22ClFN4O3 — CID 90063733

IUPACtert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O3/c1-12(24-20(29)30-21(2,3)4)18-25-16-7-5-6-15(22)17(16)19(28)27(18)26-14-10-8-13(23)9-11-14/h5-12,26H,1-4H3,(H,24,29)/t12-/m0/s1
InChIKeyVTVRHCYZZZAQQN-LBPRGKRZSA-N
MW432.88 g/mol
LogP4.65
Rot. Bonds4

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

tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90063733) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90063733
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Nametert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O3/c1-12(24-20(29)30-21(2,3)4)18-25-16-7-5-6-15(22)17(16)19(28)27(18)26-14-10-8-13(23)9-11-14/h5-12,26H,1-4H3,(H,24,29)/t12-/m0/s1
InChIKeyVTVRHCYZZZAQQN-LBPRGKRZSA-N
XLogP4.65
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.65
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-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90063733) is tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is VTVRHCYZZZAQQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-12(24-20(29)30-21(2,3)4)18-25-16-7-5-6-15(22)17(16)19(28)27(18)26-14-10-8-13(23)9-11-14/h5-12,26H,1-4H3,(H,24,29)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 432.88 g/mol, XLogP of 4.65, 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-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90063733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).