tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate

C23H31N5O3 — CID 121255921

IUPACtert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate
SMILESCC(C)CCc1nc(NCCNC(=O)OC(C)(C)C)c2cc(-c3cnco3)ccc2n1
InChIInChI=1S/C23H31N5O3/c1-15(2)6-9-20-27-18-8-7-16(19-13-24-14-30-19)12-17(18)21(28-20)25-10-11-26-22(29)31-23(3,4)5/h7-8,12-15H,6,9-11H2,1-5H3,(H,26,29)(H,25,27,28)
InChIKeyIZWCUZYZWGDSQZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.81
Rot. Bonds8

About tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate (PubChem CID 121255921) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate
PubChem CID121255921
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate
SMILESCC(C)CCc1nc(NCCNC(=O)OC(C)(C)C)c2cc(-c3cnco3)ccc2n1
InChIInChI=1S/C23H31N5O3/c1-15(2)6-9-20-27-18-8-7-16(19-13-24-14-30-19)12-17(18)21(28-20)25-10-11-26-22(29)31-23(3,4)5/h7-8,12-15H,6,9-11H2,1-5H3,(H,26,29)(H,25,27,28)
InChIKeyIZWCUZYZWGDSQZ-UHFFFAOYSA-N
XLogP4.81
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate (CID 121255921) is tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate is CC(C)CCc1nc(NCCNC(=O)OC(C)(C)C)c2cc(-c3cnco3)ccc2n1.
What is the InChIKey of tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate?
The InChIKey is IZWCUZYZWGDSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(2)6-9-20-27-18-8-7-16(19-13-24-14-30-19)12-17(18)21(28-20)25-10-11-26-22(29)31-23(3,4)5/h7-8,12-15H,6,9-11H2,1-5H3,(H,26,29)(H,25,27,28).
What are the key properties of tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(3-methylbutyl)-6-(1,3-oxazol-5-yl)quinazolin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 121255921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).