tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate

C23H30N4O4 — CID 154932651

IUPACtert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate
SMILESCCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC3(C#N)CCC3)cc(C)c2n1
InChIInChI=1S/C23H30N4O4/c1-6-18-25-19-15(2)12-16(27-23(14-24)8-7-9-23)13-17(19)20(26-18)29-10-11-30-21(28)31-22(3,4)5/h12-13,27H,6-11H2,1-5H3
InChIKeyZCMAKTYFGQHSFU-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate

tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate (PubChem CID 154932651) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate
PubChem CID154932651
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate
SMILESCCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC3(C#N)CCC3)cc(C)c2n1
InChIInChI=1S/C23H30N4O4/c1-6-18-25-19-15(2)12-16(27-23(14-24)8-7-9-23)13-17(19)20(26-18)29-10-11-30-21(28)31-22(3,4)5/h12-13,27H,6-11H2,1-5H3
InChIKeyZCMAKTYFGQHSFU-UHFFFAOYSA-N
XLogP4.69
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate?
The IUPAC name of tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate (CID 154932651) is tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate.
What is the SMILES notation for tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate?
The canonical SMILES for tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate is CCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC3(C#N)CCC3)cc(C)c2n1.
What is the InChIKey of tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate?
The InChIKey is ZCMAKTYFGQHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-6-18-25-19-15(2)12-16(27-23(14-24)8-7-9-23)13-17(19)20(26-18)29-10-11-30-21(28)31-22(3,4)5/h12-13,27H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate?
tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate has a molecular weight of 426.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(1-cyanocyclobutyl)amino]-2-ethyl-8-methylquinazolin-4-yl]oxyethyl carbonate is sourced from PubChem (CID 154932651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).