5-tert-butyl-3H-quinazolin-4-one

C12H14N2O — CID 136998530

IUPAC5-tert-butyl-3H-quinazolin-4-one
SMILESCC(C)(C)c1cccc2nc[nH]c(=O)c12
InChIInChI=1S/C12H14N2O/c1-12(2,3)8-5-4-6-9-10(8)11(15)14-7-13-9/h4-7H,1-3H3,(H,13,14,15)
InChIKeyWLCZNFLHNJGKJD-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.22
Rot. Bonds

About 5-tert-butyl-3H-quinazolin-4-one

5-tert-butyl-3H-quinazolin-4-one (PubChem CID 136998530) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-tert-butyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-tert-butyl-3H-quinazolin-4-one
PubChem CID136998530
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-tert-butyl-3H-quinazolin-4-one
SMILESCC(C)(C)c1cccc2nc[nH]c(=O)c12
InChIInChI=1S/C12H14N2O/c1-12(2,3)8-5-4-6-9-10(8)11(15)14-7-13-9/h4-7H,1-3H3,(H,13,14,15)
InChIKeyWLCZNFLHNJGKJD-UHFFFAOYSA-N
XLogP2.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methoxy-3H-quinazolin-4-one;hydrochloride
CID 136504101
5-(methoxyamino)-3H-quinazolin-4-one
CID 167016018
2H-pyrido[3,2-f]quinazolin-1-one
CID 135776062
5-bromo-6-chloro-3H-quinazolin-4-one
CID 155434942
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
5-amino-6-methyl-3H-quinazolin-4-one
CID 135703158
methane;3H-quinazolin-4-one
CID 143348425
ethane;iodomethane;3H-quinazolin-4-one
CID 136650915
5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137262042
6-deuterio-3H-quinazolin-4-one
CID 175821889
6-methyl-5-(4-methylphenyl)-3H-quinazolin-4-one
CID 162429521
acetylene;bis(1H-benzimidazole)
CID 143659644

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3H-quinazolin-4-one?
The IUPAC name of 5-tert-butyl-3H-quinazolin-4-one (CID 136998530) is 5-tert-butyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-tert-butyl-3H-quinazolin-4-one?
The canonical SMILES for 5-tert-butyl-3H-quinazolin-4-one is CC(C)(C)c1cccc2nc[nH]c(=O)c12.
What is the InChIKey of 5-tert-butyl-3H-quinazolin-4-one?
The InChIKey is WLCZNFLHNJGKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-12(2,3)8-5-4-6-9-10(8)11(15)14-7-13-9/h4-7H,1-3H3,(H,13,14,15).
What are the key properties of 5-tert-butyl-3H-quinazolin-4-one?
5-tert-butyl-3H-quinazolin-4-one has a molecular weight of 202.26 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3H-quinazolin-4-one is sourced from PubChem (CID 136998530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).