3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

C13H20N6O2 — CID 78203619

IUPAC3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H20N6O2/c1-3-6-19-9-10(17(2)13(21)16-11(9)20)15-12(19)18-7-4-14-5-8-18/h3,9-10,14H,1,4-8H2,2H3,(H,16,20,21)
InChIKeyUXAOEWGWBAHJNA-UHFFFAOYSA-N
MW292.34 g/mol
LogP-1.37
Rot. Bonds2

About 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 78203619) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID78203619
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H20N6O2/c1-3-6-19-9-10(17(2)13(21)16-11(9)20)15-12(19)18-7-4-14-5-8-18/h3,9-10,14H,1,4-8H2,2H3,(H,16,20,21)
InChIKeyUXAOEWGWBAHJNA-UHFFFAOYSA-N
XLogP-1.37
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
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
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447
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
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide
CID 53237794
N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
CID 53237796
N-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazine-2-carboxamide
CID 65817079
N,N-dimethyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazine-2-carboxamide
CID 65817880
N-ethyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazine-2-carboxamide
CID 65817971
3-Methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 73257368

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 78203619) is 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is UXAOEWGWBAHJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-3-6-19-9-10(17(2)13(21)16-11(9)20)15-12(19)18-7-4-14-5-8-18/h3,9-10,14H,1,4-8H2,2H3,(H,16,20,21).
What are the key properties of 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 292.34 g/mol, XLogP of -1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-piperazin-1-yl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78203619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).