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

C22H30N6O2 — CID 74688171

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(N2CCN(CCc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C22H30N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8,18-19H,1,9-15H2,2-3H3,(H,24,29,30)
InChIKeyUGWMHQOAQUEMIH-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.97
Rot. Bonds5

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

3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione (PubChem CID 74688171) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
PubChem CID74688171
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(N2CCN(CCc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C22H30N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8,18-19H,1,9-15H2,2-3H3,(H,24,29,30)
InChIKeyUGWMHQOAQUEMIH-UHFFFAOYSA-N
XLogP0.97
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
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-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
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-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
methyl 2-[4-[3-methyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 167998575
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione (CID 74688171) is 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione is C=C(C)CN1C(N2CCN(CCc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
The InChIKey is UGWMHQOAQUEMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8,18-19H,1,9-15H2,2-3H3,(H,24,29,30).
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).