2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one

C14H16N2O2 — CID 139894083

IUPAC2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
SMILESCC(C)(C)C(=O)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)11(17)8-12-15-10-7-5-4-6-9(10)13(18)16-12/h4-7H,8H2,1-3H3,(H,15,16,18)
InChIKeyHQPDNEOQDOJNMB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.08
Rot. Bonds2

About 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one

2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one (PubChem CID 139894083) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
PubChem CID139894083
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
SMILESCC(C)(C)C(=O)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)11(17)8-12-15-10-7-5-4-6-9(10)13(18)16-12/h4-7H,8H2,1-3H3,(H,15,16,18)
InChIKeyHQPDNEOQDOJNMB-UHFFFAOYSA-N
XLogP2.08
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807
N-(2-methylbutan-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135522437
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-methylpropanoic acid
CID 135991285
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
CID 167876412
3-(4-oxo-3H-quinazolin-2-yl)-N-prop-2-ynylpropanamide
CID 135687166
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 137193206
2-[(3-hydroxy-3-phenylbutyl)amino]-3H-quinazolin-4-one
CID 137267444
2-[2-(1H-indol-3-yl)ethyl]-3H-quinazolin-4-one
CID 136903472

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one (CID 139894083) is 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one is CC(C)(C)C(=O)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one?
The InChIKey is HQPDNEOQDOJNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)11(17)8-12-15-10-7-5-4-6-9(10)13(18)16-12/h4-7H,8H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one?
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one has a molecular weight of 244.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one is sourced from PubChem (CID 139894083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).