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

C27H24N4O2 — CID 46060792

IUPAC1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2C)c1
InChIInChI=1S/C27H24N4O2/c1-19-9-8-13-22(15-19)16-29-18-28-25-24(29)26(32)30(17-21-11-4-3-5-12-21)27(33)31(25)23-14-7-6-10-20(23)2/h3-15,18H,16-17H2,1-2H3
InChIKeyHHRRPKMSTMUGOP-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.06
Rot. Bonds5

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

1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46060792) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID46060792
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2C)c1
InChIInChI=1S/C27H24N4O2/c1-19-9-8-13-22(15-19)16-29-18-28-25-24(29)26(32)30(17-21-11-4-3-5-12-21)27(33)31(25)23-14-7-6-10-20(23)2/h3-15,18H,16-17H2,1-2H3
InChIKeyHHRRPKMSTMUGOP-UHFFFAOYSA-N
XLogP4.06
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylbutyl)-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047324
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861
1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060788
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047120
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863073

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 46060792) is 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2C)c1.
What is the InChIKey of 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is HHRRPKMSTMUGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-19-9-8-13-22(15-19)16-29-18-28-25-24(29)26(32)30(17-21-11-4-3-5-12-21)27(33)31(25)23-14-7-6-10-20(23)2/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46060792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).