3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione

C23H26N4O3 — CID 78312698

IUPAC3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCN3C(=O)N=C4C=CC=CC4C3=O)CC2)c1C
InChIInChI=1S/C23H26N4O3/c1-16-6-5-9-20(17(16)2)25-12-14-26(15-13-25)21(28)10-11-27-22(29)18-7-3-4-8-19(18)24-23(27)30/h3-9,18H,10-15H2,1-2H3
InChIKeyPLNUJWUCXJJACQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.49
Rot. Bonds4

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

3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione (PubChem CID 78312698) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione
PubChem CID78312698
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCN3C(=O)N=C4C=CC=CC4C3=O)CC2)c1C
InChIInChI=1S/C23H26N4O3/c1-16-6-5-9-20(17(16)2)25-12-14-26(15-13-25)21(28)10-11-27-22(29)18-7-3-4-8-19(18)24-23(27)30/h3-9,18H,10-15H2,1-2H3
InChIKeyPLNUJWUCXJJACQ-UHFFFAOYSA-N
XLogP2.49
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688452
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
3-(benzimidazol-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708470
tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate
CID 60596264
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione?
The IUPAC name of 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione (CID 78312698) is 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione is Cc1cccc(N2CCN(C(=O)CCN3C(=O)N=C4C=CC=CC4C3=O)CC2)c1C.
What is the InChIKey of 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione?
The InChIKey is PLNUJWUCXJJACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-6-5-9-20(17(16)2)25-12-14-26(15-13-25)21(28)10-11-27-22(29)18-7-3-4-8-19(18)24-23(27)30/h3-9,18H,10-15H2,1-2H3.
What are the key properties of 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione?
3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione has a molecular weight of 406.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione is sourced from PubChem (CID 78312698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).