8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione

C28H34N6O2 — CID 156591518

IUPAC8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(C3=NC4C(C(=O)NC(=O)N4C)N3C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N6O2/c1-20-11-12-21(2)23(18-20)19-32-14-16-33(17-15-32)27-29-25-24(26(35)30-28(36)31(25)3)34(27)13-7-10-22-8-5-4-6-9-22/h4-12,18,24-25H,13-17,19H2,1-3H3,(H,30,35,36)/b10-7+
InChIKeyWRHUHHTVGVPKPR-JXMROGBWSA-N
MW486.62 g/mol
LogP2.68
Rot. Bonds5

About 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione

8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione (PubChem CID 156591518) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione
PubChem CID156591518
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(C3=NC4C(C(=O)NC(=O)N4C)N3C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N6O2/c1-20-11-12-21(2)23(18-20)19-32-14-16-33(17-15-32)27-29-25-24(26(35)30-28(36)31(25)3)34(27)13-7-10-22-8-5-4-6-9-22/h4-12,18,24-25H,13-17,19H2,1-3H3,(H,30,35,36)/b10-7+
InChIKeyWRHUHHTVGVPKPR-JXMROGBWSA-N
XLogP2.68
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688207
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
methyl 2-[4-[3-methyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 167998575
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
2-[4-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74691469
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione (CID 156591518) is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione is Cc1ccc(C)c(CN2CCN(C3=NC4C(C(=O)NC(=O)N4C)N3C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is WRHUHHTVGVPKPR-JXMROGBWSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-20-11-12-21(2)23(18-20)19-32-14-16-33(17-15-32)27-29-25-24(26(35)30-28(36)31(25)3)34(27)13-7-10-22-8-5-4-6-9-22/h4-12,18,24-25H,13-17,19H2,1-3H3,(H,30,35,36)/b10-7+.
What are the key properties of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione?
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 486.62 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156591518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).