tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate

C22H26ClN3O2 — CID 54757900

IUPACtert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClN3O2/c1-15-25-19-11-10-17(23)14-18(19)20(16-8-6-5-7-9-16)26(15)13-12-24-21(27)28-22(2,3)4/h5-11,14,20H,12-13H2,1-4H3,(H,24,27)
InChIKeyPUYHZXXYOZRDFL-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate

tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate (PubChem CID 54757900) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate
PubChem CID54757900
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Nametert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClN3O2/c1-15-25-19-11-10-17(23)14-18(19)20(16-8-6-5-7-9-16)26(15)13-12-24-21(27)28-22(2,3)4/h5-11,14,20H,12-13H2,1-4H3,(H,24,27)
InChIKeyPUYHZXXYOZRDFL-UHFFFAOYSA-N
XLogP5.32
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-4-phenyl-4H-quinazoline
CID 54757710
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tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
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ethyl 2-[6-bromo-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 2870249
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propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
CID 58777815
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate (CID 54757900) is tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate is CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate?
The InChIKey is PUYHZXXYOZRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-15-25-19-11-10-17(23)14-18(19)20(16-8-6-5-7-9-16)26(15)13-12-24-21(27)28-22(2,3)4/h5-11,14,20H,12-13H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate?
tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate has a molecular weight of 399.92 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]carbamate is sourced from PubChem (CID 54757900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).