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

C22H19ClN4O2 — CID 46047120

IUPAC3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C22H19ClN4O2/c1-3-11-26-21(28)19-20(27(22(26)29)18-10-5-4-9-17(18)23)24-14-25(19)13-16-8-6-7-15(2)12-16/h3-10,12,14H,1,11,13H2,2H3
InChIKeyXMJUPGMIRVPWSB-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.55
Rot. Bonds5

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

3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047120) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
PubChem CID46047120
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C22H19ClN4O2/c1-3-11-26-21(28)19-20(27(22(26)29)18-10-5-4-9-17(18)23)24-14-25(19)13-16-8-6-7-15(2)12-16/h3-10,12,14H,1,11,13H2,2H3
InChIKeyXMJUPGMIRVPWSB-UHFFFAOYSA-N
XLogP3.55
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (CID 46047120) is 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The InChIKey is XMJUPGMIRVPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-3-11-26-21(28)19-20(27(22(26)29)18-10-5-4-9-17(18)23)24-14-25(19)13-16-8-6-7-15(2)12-16/h3-10,12,14H,1,11,13H2,2H3.
What are the key properties of 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione has a molecular weight of 406.87 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).