3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione

C27H32N4O2 — CID 4027315

IUPAC3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1c(C)cc(C(C)(C)C)cc1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H32N4O2/c1-7-29-17-28-24-23(29)25(32)31(26(33)30(24)15-20-11-9-8-10-12-20)16-22-18(2)13-21(14-19(22)3)27(4,5)6/h8-14,17H,7,15-16H2,1-6H3
InChIKeyRQGQNVXSXVCPGJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.39
Rot. Bonds5

About 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione

3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione (PubChem CID 4027315) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
PubChem CID4027315
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1c(C)cc(C(C)(C)C)cc1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H32N4O2/c1-7-29-17-28-24-23(29)25(32)31(26(33)30(24)15-20-11-9-8-10-12-20)16-22-18(2)13-21(14-19(22)3)27(4,5)6/h8-14,17H,7,15-16H2,1-6H3
InChIKeyRQGQNVXSXVCPGJ-UHFFFAOYSA-N
XLogP4.39
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione (CID 4027315) is 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)n(Cc1c(C)cc(C(C)(C)C)cc1C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione?
The InChIKey is RQGQNVXSXVCPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-7-29-17-28-24-23(29)25(32)31(26(33)30(24)15-20-11-9-8-10-12-20)16-22-18(2)13-21(14-19(22)3)27(4,5)6/h8-14,17H,7,15-16H2,1-6H3.
What are the key properties of 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione?
3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione has a molecular weight of 444.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 4027315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).