3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one

C15H18N2O2 — CID 47037899

IUPAC3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(CC(=O)C(C)(C)C)c(=O)c2c1
InChIInChI=1S/C15H18N2O2/c1-10-5-6-12-11(7-10)14(19)17(9-16-12)8-13(18)15(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyHUTJIKXFZDXXLO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.32
Rot. Bonds2

About 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one

3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one (PubChem CID 47037899) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one
PubChem CID47037899
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(CC(=O)C(C)(C)C)c(=O)c2c1
InChIInChI=1S/C15H18N2O2/c1-10-5-6-12-11(7-10)14(19)17(9-16-12)8-13(18)15(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyHUTJIKXFZDXXLO-UHFFFAOYSA-N
XLogP2.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one (CID 47037899) is 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one is Cc1ccc2ncn(CC(=O)C(C)(C)C)c(=O)c2c1.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one?
The InChIKey is HUTJIKXFZDXXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-5-6-12-11(7-10)14(19)17(9-16-12)8-13(18)15(2,3)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one?
3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one has a molecular weight of 258.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)-6-methylquinazolin-4-one is sourced from PubChem (CID 47037899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).