6-tert-butyl-3-methylquinazolin-4-one

C13H16N2O — CID 59391740

IUPAC6-tert-butyl-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C(C)(C)C)cc2c1=O
InChIInChI=1S/C13H16N2O/c1-13(2,3)9-5-6-11-10(7-9)12(16)15(4)8-14-11/h5-8H,1-4H3
InChIKeyRFBHKDKGJFSNIC-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.23
Rot. Bonds

About 6-tert-butyl-3-methylquinazolin-4-one

6-tert-butyl-3-methylquinazolin-4-one (PubChem CID 59391740) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-tert-butyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-methylquinazolin-4-one
PubChem CID59391740
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name6-tert-butyl-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C(C)(C)C)cc2c1=O
InChIInChI=1S/C13H16N2O/c1-13(2,3)9-5-6-11-10(7-9)12(16)15(4)8-14-11/h5-8H,1-4H3
InChIKeyRFBHKDKGJFSNIC-UHFFFAOYSA-N
XLogP2.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-methylquinazolin-4-one?
The IUPAC name of 6-tert-butyl-3-methylquinazolin-4-one (CID 59391740) is 6-tert-butyl-3-methylquinazolin-4-one.
What is the SMILES notation for 6-tert-butyl-3-methylquinazolin-4-one?
The canonical SMILES for 6-tert-butyl-3-methylquinazolin-4-one is Cn1cnc2ccc(C(C)(C)C)cc2c1=O.
What is the InChIKey of 6-tert-butyl-3-methylquinazolin-4-one?
The InChIKey is RFBHKDKGJFSNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)9-5-6-11-10(7-9)12(16)15(4)8-14-11/h5-8H,1-4H3.
What are the key properties of 6-tert-butyl-3-methylquinazolin-4-one?
6-tert-butyl-3-methylquinazolin-4-one has a molecular weight of 216.28 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methylquinazolin-4-one is sourced from PubChem (CID 59391740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).