tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate

C21H21ClFN5O3 — CID 134827795

IUPACtert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H21ClFN5O3/c1-21(2,3)31-20(30)24-10-18(29)27-12-5-7-17-14(8-12)19(26-11-25-17)28-13-4-6-16(23)15(22)9-13/h4-9,11H,10H2,1-3H3,(H,24,30)(H,27,29)(H,25,26,28)
InChIKeyKSBFUSYTGPBKLZ-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 134827795) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID134827795
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Nametert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H21ClFN5O3/c1-21(2,3)31-20(30)24-10-18(29)27-12-5-7-17-14(8-12)19(26-11-25-17)28-13-4-6-16(23)15(22)9-13/h4-9,11H,10H2,1-3H3,(H,24,30)(H,27,29)(H,25,26,28)
InChIKeyKSBFUSYTGPBKLZ-UHFFFAOYSA-N
XLogP4.63
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate (CID 134827795) is tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is KSBFUSYTGPBKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-21(2,3)31-20(30)24-10-18(29)27-12-5-7-17-14(8-12)19(26-11-25-17)28-13-4-6-16(23)15(22)9-13/h4-9,11H,10H2,1-3H3,(H,24,30)(H,27,29)(H,25,26,28).
What are the key properties of tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 445.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134827795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).