tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate

C21H29BrN4O2 — CID 142488877

IUPACtert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate
SMILESCCc1cc(Br)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C21H29BrN4O2/c1-5-13-10-15(22)11-14-12-23-19(26-18(13)14)24-16-6-8-17(9-7-16)25-20(27)28-21(2,3)4/h10-12,16-17H,5-9H2,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyKYRSRIYCTWZWDM-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate (PubChem CID 142488877) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate
PubChem CID142488877
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Nametert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate
SMILESCCc1cc(Br)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C21H29BrN4O2/c1-5-13-10-15(22)11-14-12-23-19(26-18(13)14)24-16-6-8-17(9-7-16)25-20(27)28-21(2,3)4/h10-12,16-17H,5-9H2,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyKYRSRIYCTWZWDM-UHFFFAOYSA-N
XLogP5.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate (CID 142488877) is tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate is CCc1cc(Br)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate?
The InChIKey is KYRSRIYCTWZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c1-5-13-10-15(22)11-14-12-23-19(26-18(13)14)24-16-6-8-17(9-7-16)25-20(27)28-21(2,3)4/h10-12,16-17H,5-9H2,1-4H3,(H,25,27)(H,23,24,26).
What are the key properties of tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate has a molecular weight of 449.39 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 142488877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).