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

C16H26N6O2 — CID 74691441

IUPAC3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCC)CC1
InChIInChI=1S/C16H26N6O2/c1-4-6-20-8-10-21(11-9-20)15-17-13-12(22(15)7-5-2)14(23)18-16(24)19(13)3/h4,12-13H,1,5-11H2,2-3H3,(H,18,23,24)
InChIKeyXJFLTYKZDBVVNV-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.25
Rot. Bonds4

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

3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 74691441) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID74691441
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCC)CC1
InChIInChI=1S/C16H26N6O2/c1-4-6-20-8-10-21(11-9-20)15-17-13-12(22(15)7-5-2)14(23)18-16(24)19(13)3/h4,12-13H,1,5-11H2,2-3H3,(H,18,23,24)
InChIKeyXJFLTYKZDBVVNV-UHFFFAOYSA-N
XLogP-0.25
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.25
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

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
8-(3-aminopiperidin-1-yl)-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile
CID 174466922
8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile
CID 174467026
1,3-Dimethyl-8-piperazinyl-1,3,4,5-tetrahydropurine-2,6-dione
CID 16637311
2-[8-(Dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 45053504
3-Methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 73257368
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
Methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73281500
2-[4-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
2-[4-(7-Butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282327
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione (CID 74691441) is 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione is C=CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCC)CC1.
What is the InChIKey of 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is XJFLTYKZDBVVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-4-6-20-8-10-21(11-9-20)15-17-13-12(22(15)7-5-2)14(23)18-16(24)19(13)3/h4,12-13H,1,5-11H2,2-3H3,(H,18,23,24).
What are the key properties of 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 334.42 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74691441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).