3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione

C24H26N4O3 — CID 46047704

IUPAC3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)c1
InChIInChI=1S/C24H26N4O3/c1-16(2)13-27-23(29)21-22(25-15-26(21)14-18-8-5-7-17(3)11-18)28(24(27)30)19-9-6-10-20(12-19)31-4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyKCWZINICLOASNC-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.37
Rot. Bonds6

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

3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione (PubChem CID 46047704) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
PubChem CID46047704
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)c1
InChIInChI=1S/C24H26N4O3/c1-16(2)13-27-23(29)21-22(25-15-26(21)14-18-8-5-7-17(3)11-18)28(24(27)30)19-9-6-10-20(12-19)31-4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyKCWZINICLOASNC-UHFFFAOYSA-N
XLogP3.37
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione (CID 46047704) is 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The InChIKey is KCWZINICLOASNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16(2)13-27-23(29)21-22(25-15-26(21)14-18-8-5-7-17(3)11-18)28(24(27)30)19-9-6-10-20(12-19)31-4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 46047704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).