8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C16H24N6O2 — CID 949919

IUPAC8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N6O2/c1-5-20-6-8-21(9-7-20)15-17-13-12(22(15)10-11(2)3)14(23)18-16(24)19(13)4/h2,5-10H2,1,3-4H3,(H,18,23,24)
InChIKeyKAIRTCIRXCCIBG-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.14
Rot. Bonds4

About 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 949919) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID949919
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N6O2/c1-5-20-6-8-21(9-7-20)15-17-13-12(22(15)10-11(2)3)14(23)18-16(24)19(13)4/h2,5-10H2,1,3-4H3,(H,18,23,24)
InChIKeyKAIRTCIRXCCIBG-UHFFFAOYSA-N
XLogP0.14
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 949919) is 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is KAIRTCIRXCCIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-5-20-6-8-21(9-7-20)15-17-13-12(22(15)10-11(2)3)14(23)18-16(24)19(13)4/h2,5-10H2,1,3-4H3,(H,18,23,24).
What are the key properties of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 332.41 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 949919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).