8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione

C23H22N4O4 — CID 143705663

IUPAC8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3ccc(OC=C)c(OCC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C23H22N4O4/c1-6-14-27-22(28)20-21(26(7-2)23(27)29)24-19(25(20)5)13-11-16-10-12-17(30-8-3)18(15-16)31-9-4/h1,8,10,12,15H,3,7,9,14H2,2,4-5H3
InChIKeyKFQKDVXIDGYJHT-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.87
Rot. Bonds6

About 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione

8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 143705663) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID143705663
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3ccc(OC=C)c(OCC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C23H22N4O4/c1-6-14-27-22(28)20-21(26(7-2)23(27)29)24-19(25(20)5)13-11-16-10-12-17(30-8-3)18(15-16)31-9-4/h1,8,10,12,15H,3,7,9,14H2,2,4-5H3
InChIKeyKFQKDVXIDGYJHT-UHFFFAOYSA-N
XLogP1.87
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 24850584
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 25060079
8-[2-(3-ethyl-4-methoxyphenyl)ethynyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705724
3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
CID 87704941
3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705664
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
CID 25060615
5-ethoxy-1-methyl-3-prop-2-ynylpyrido[2,3-d]pyrimidine-2,4-dione
CID 18567379
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
CID 88896655
8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705755

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 143705663) is 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC=C)c(OCC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is KFQKDVXIDGYJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-6-14-27-22(28)20-21(26(7-2)23(27)29)24-19(25(20)5)13-11-16-10-12-17(30-8-3)18(15-16)31-9-4/h1,8,10,12,15H,3,7,9,14H2,2,4-5H3.
What are the key properties of 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione?
8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 418.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 143705663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).