3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione

C24H28N4O3 — CID 4906314

IUPAC3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
SMILESCCC(C(=O)N1CCN(c2cccc(C)c2C)CC1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H28N4O3/c1-4-20(28-22(29)18-9-5-6-10-19(18)25-24(28)31)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3,(H,25,31)
InChIKeyIFLKKRMUFRIQPK-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.61
Rot. Bonds4

About 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione

3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione (PubChem CID 4906314) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
PubChem CID4906314
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
SMILESCCC(C(=O)N1CCN(c2cccc(C)c2C)CC1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H28N4O3/c1-4-20(28-22(29)18-9-5-6-10-19(18)25-24(28)31)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3,(H,25,31)
InChIKeyIFLKKRMUFRIQPK-UHFFFAOYSA-N
XLogP2.61
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[1-(azepan-1-yl)-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
CID 4905275
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4906903
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
3-(2,3-dimethylphenyl)-1H-quinazoline-2,4-dione
CID 12845269
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
3-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-quinazoline-2,4-dione
CID 4911305
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione (CID 4906314) is 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione is CCC(C(=O)N1CCN(c2cccc(C)c2C)CC1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione?
The InChIKey is IFLKKRMUFRIQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-20(28-22(29)18-9-5-6-10-19(18)25-24(28)31)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3,(H,25,31).
What are the key properties of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione?
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione has a molecular weight of 420.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4906314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).