tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate

C21H23ClN4O3 — CID 67198645

IUPACtert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(-c2nc(N)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C21H23ClN4O3/c1-21(2,3)29-20(27)24-9-10-28-15-6-4-5-13(11-15)18-16-12-14(22)7-8-17(16)25-19(23)26-18/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyVAYOHWBMGIUQCC-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate (PubChem CID 67198645) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate
PubChem CID67198645
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nametert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(-c2nc(N)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C21H23ClN4O3/c1-21(2,3)29-20(27)24-9-10-28-15-6-4-5-13(11-15)18-16-12-14(22)7-8-17(16)25-19(23)26-18/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyVAYOHWBMGIUQCC-UHFFFAOYSA-N
XLogP4.44
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 67197391
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
CID 21191127
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate (CID 67198645) is tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(-c2nc(N)nc3ccc(Cl)cc23)c1.
What is the InChIKey of tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate?
The InChIKey is VAYOHWBMGIUQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-21(2,3)29-20(27)24-9-10-28-15-6-4-5-13(11-15)18-16-12-14(22)7-8-17(16)25-19(23)26-18/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate has a molecular weight of 414.89 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 67198645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).