3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione

C23H22N4O2 — CID 46047463

IUPAC3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2C)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C23H22N4O2/c1-4-13-26-22(28)20-21(27(23(26)29)19-11-9-16(2)10-12-19)24-15-25(20)14-18-8-6-5-7-17(18)3/h4-12,15H,1,13-14H2,2-3H3
InChIKeyFLRDJBWDZWRKMK-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.20
Rot. Bonds5

About 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione

3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047463) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
PubChem CID46047463
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2C)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C23H22N4O2/c1-4-13-26-22(28)20-21(27(23(26)29)19-11-9-16(2)10-12-19)24-15-25(20)14-18-8-6-5-7-17(18)3/h4-12,15H,1,13-14H2,2-3H3
InChIKeyFLRDJBWDZWRKMK-UHFFFAOYSA-N
XLogP3.20
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097
3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
CID 46061729
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060788
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (CID 46047463) is 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2ccccc2C)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The InChIKey is FLRDJBWDZWRKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-4-13-26-22(28)20-21(27(23(26)29)19-11-9-16(2)10-12-19)24-15-25(20)14-18-8-6-5-7-17(18)3/h4-12,15H,1,13-14H2,2-3H3.
What are the key properties of 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione has a molecular weight of 386.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).