3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C21H30N6O2 — CID 78212634

IUPAC3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N2CCN(c3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H30N6O2/c1-15(2)9-10-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-13-11-25(12-14-26)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,23,28,29)
InChIKeyUSQBOZSRBDKRRX-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.40
Rot. Bonds4

About 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 78212634) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID78212634
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N2CCN(c3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H30N6O2/c1-15(2)9-10-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-13-11-25(12-14-26)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,23,28,29)
InChIKeyUSQBOZSRBDKRRX-UHFFFAOYSA-N
XLogP1.40
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 74691455
3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78210709
3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78374114
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 74739298
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 78212634) is 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is CC(C)CCN1C(N2CCN(c3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is USQBOZSRBDKRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15(2)9-10-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-13-11-25(12-14-26)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,23,28,29).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).