7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C22H30N6O2 — CID 74688207

IUPAC7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESC=CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C22H30N6O2/c1-5-8-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-13-15(2)6-7-16(17)3/h5-7,13,18-19H,1,8-12,14H2,2-4H3,(H,24,29,30)
InChIKeyJRMAULYLXSZWTK-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.15
Rot. Bonds4

About 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 74688207) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID74688207
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESC=CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C22H30N6O2/c1-5-8-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-13-15(2)6-7-16(17)3/h5-7,13,18-19H,1,8-12,14H2,2-4H3,(H,24,29,30)
InChIKeyJRMAULYLXSZWTK-UHFFFAOYSA-N
XLogP1.15
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.15
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

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
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
methyl 2-[4-[3-methyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 167998575
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159
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-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
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 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 74688207) is 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is C=CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2cc(C)ccc2C)CC1.
What is the InChIKey of 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is JRMAULYLXSZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-5-8-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-13-15(2)6-7-16(17)3/h5-7,13,18-19H,1,8-12,14H2,2-4H3,(H,24,29,30).
What are the key properties of 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74688207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).