1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione

C21H20N4O2 — CID 46047354

IUPAC1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H20N4O2/c1-3-24-20(26)18-19(25(21(24)27)17-10-5-4-6-11-17)22-14-23(18)13-16-9-7-8-15(2)12-16/h4-12,14H,3,13H2,1-2H3
InChIKeyNBLWVZUGCNTQOU-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.73
Rot. Bonds4

About 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione

1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione (PubChem CID 46047354) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
PubChem CID46047354
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H20N4O2/c1-3-24-20(26)18-19(25(21(24)27)17-10-5-4-6-11-17)22-14-23(18)13-16-9-7-8-15(2)12-16/h4-12,14H,3,13H2,1-2H3
InChIKeyNBLWVZUGCNTQOU-UHFFFAOYSA-N
XLogP2.73
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 46061706
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione?
The IUPAC name of 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione (CID 46047354) is 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione?
The InChIKey is NBLWVZUGCNTQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-24-20(26)18-19(25(21(24)27)17-10-5-4-6-11-17)22-14-23(18)13-16-9-7-8-15(2)12-16/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione?
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione has a molecular weight of 360.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 46047354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).