8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione

C21H22N4O5 — CID 88896584

IUPAC8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(C(C)C(C)=O)c1=O
InChIInChI=1S/C21H22N4O5/c1-7-10-24-20(27)17-19(25(21(24)28)12(2)13(3)26)22-18(23(17)4)14-8-9-15(29-5)16(11-14)30-6/h1,8-9,11-12H,10H2,2-6H3
InChIKeyNTGSHAFCJGQBID-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.36
Rot. Bonds6

About 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione

8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione (PubChem CID 88896584) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione
PubChem CID88896584
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(C(C)C(C)=O)c1=O
InChIInChI=1S/C21H22N4O5/c1-7-10-24-20(27)17-19(25(21(24)28)12(2)13(3)26)22-18(23(17)4)14-8-9-15(29-5)16(11-14)30-6/h1,8-9,11-12H,10H2,2-6H3
InChIKeyNTGSHAFCJGQBID-UHFFFAOYSA-N
XLogP1.36
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione with MolForge

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Related Compounds

4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
CID 88896655
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
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
6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099327
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 16615407
propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate
CID 11386852
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
2-methylpropyl 5-(3,4-dimethoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485187

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione (CID 88896584) is 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(C(C)C(C)=O)c1=O.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is NTGSHAFCJGQBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-7-10-24-20(27)17-19(25(21(24)28)12(2)13(3)26)22-18(23(17)4)14-8-9-15(29-5)16(11-14)30-6/h1,8-9,11-12H,10H2,2-6H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione?
8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 410.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 88896584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).