1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione

C17H20N6O3 — CID 175091765

IUPAC1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cnc(OC)nc3)n2C)n(CC)c1=O
InChIInChI=1S/C17H20N6O3/c1-5-22-14-13(15(24)23(6-2)17(22)25)21(3)12(20-14)8-7-11-9-18-16(26-4)19-10-11/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyGZFHRTTXIKRNKL-BQYQJAHWSA-N
MW356.39 g/mol
LogP0.91
Rot. Bonds5

About 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione (PubChem CID 175091765) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
PubChem CID175091765
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cnc(OC)nc3)n2C)n(CC)c1=O
InChIInChI=1S/C17H20N6O3/c1-5-22-14-13(15(24)23(6-2)17(22)25)21(3)12(20-14)8-7-11-9-18-16(26-4)19-10-11/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyGZFHRTTXIKRNKL-BQYQJAHWSA-N
XLogP0.91
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione (CID 175091765) is 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cnc(OC)nc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione?
The InChIKey is GZFHRTTXIKRNKL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-5-22-14-13(15(24)23(6-2)17(22)25)21(3)12(20-14)8-7-11-9-18-16(26-4)19-10-11/h7-10H,5-6H2,1-4H3/b8-7+.
What are the key properties of 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione has a molecular weight of 356.39 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 175091765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).