2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one

C16H22N2O — CID 54779575

IUPAC2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-6-11-18-14(19)12-9-7-8-10-13(12)17-16(18,5)15(2,3)4/h6-10,17H,1,11H2,2-5H3
InChIKeyXRAMZLUTXHEISP-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.50
Rot. Bonds2

About 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one

2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one (PubChem CID 54779575) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
PubChem CID54779575
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-6-11-18-14(19)12-9-7-8-10-13(12)17-16(18,5)15(2,3)4/h6-10,17H,1,11H2,2-5H3
InChIKeyXRAMZLUTXHEISP-UHFFFAOYSA-N
XLogP3.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
The IUPAC name of 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one (CID 54779575) is 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
The canonical SMILES for 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one is C=CCN1C(=O)c2ccccc2NC1(C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
The InChIKey is XRAMZLUTXHEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-6-11-18-14(19)12-9-7-8-10-13(12)17-16(18,5)15(2,3)4/h6-10,17H,1,11H2,2-5H3.
What are the key properties of 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one has a molecular weight of 258.37 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one is sourced from PubChem (CID 54779575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).