1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

C25H28N4O2 — CID 46047505

IUPAC1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CCC(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)cc1
InChIInChI=1S/C25H28N4O2/c1-17(2)12-13-28-24(30)22-23(29(25(28)31)21-10-8-18(3)9-11-21)26-16-27(22)15-20-7-5-6-19(4)14-20/h5-11,14,16-17H,12-13,15H2,1-4H3
InChIKeyQJOFGTYGSGZXOV-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.06
Rot. Bonds6

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

1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46047505) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID46047505
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CCC(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)cc1
InChIInChI=1S/C25H28N4O2/c1-17(2)12-13-28-24(30)22-23(29(25(28)31)21-10-8-18(3)9-11-21)26-16-27(22)15-20-7-5-6-19(4)14-20/h5-11,14,16-17H,12-13,15H2,1-4H3
InChIKeyQJOFGTYGSGZXOV-UHFFFAOYSA-N
XLogP4.06
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 46047505) is 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(-n2c(=O)n(CCC(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)cc1.
What is the InChIKey of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is QJOFGTYGSGZXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(2)12-13-28-24(30)22-23(29(25(28)31)21-10-8-18(3)9-11-21)26-16-27(22)15-20-7-5-6-19(4)14-20/h5-11,14,16-17H,12-13,15H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 416.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).