8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C20H23N5O6 — CID 3074134

IUPAC8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])n2C)n(CC)c1=O
InChIInChI=1S/C20H23N5O6/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(3)16(21-18)9-8-12-10-14(30-4)15(31-5)11-13(12)25(28)29/h8-11H,6-7H2,1-5H3
InChIKeyASQMWQITGQMCQB-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.03
Rot. Bonds7

About 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 3074134) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID3074134
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])n2C)n(CC)c1=O
InChIInChI=1S/C20H23N5O6/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(3)16(21-18)9-8-12-10-14(30-4)15(31-5)11-13(12)25(28)29/h8-11H,6-7H2,1-5H3
InChIKeyASQMWQITGQMCQB-UHFFFAOYSA-N
XLogP2.03
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 3074134) is 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is ASQMWQITGQMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(3)16(21-18)9-8-12-10-14(30-4)15(31-5)11-13(12)25(28)29/h8-11H,6-7H2,1-5H3.
What are the key properties of 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 429.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 3074134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).