8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione

C21H28N4O2 — CID 25062127

IUPAC8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(C(C)C)cc2)c(=O)c2c1nc(CC)n2C
InChIInChI=1S/C21H28N4O2/c1-6-12-24-19-18(23(5)17(7-2)22-19)20(26)25(21(24)27)13-15-8-10-16(11-9-15)14(3)4/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyRBGQWDHXNZTTNG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.04
Rot. Bonds6

About 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione

8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione (PubChem CID 25062127) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
PubChem CID25062127
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(C(C)C)cc2)c(=O)c2c1nc(CC)n2C
InChIInChI=1S/C21H28N4O2/c1-6-12-24-19-18(23(5)17(7-2)22-19)20(26)25(21(24)27)13-15-8-10-16(11-9-15)14(3)4/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyRBGQWDHXNZTTNG-UHFFFAOYSA-N
XLogP3.04
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
1-(2-aminoethyl)-7-methyl-8-(2-methylpropyl)-3-propylpurine-2,6-dione
CID 82466304
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367
1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
CID 158376153
1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
CID 25063186
1-(2-aminoethyl)-7-methyl-3,8-dipropylpurine-2,6-dione
CID 82466297
7-(2-aminoethyl)-8-ethyl-1-methyl-3-propylpurine-2,6-dione
CID 82465873
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
CID 11396361
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione?
The IUPAC name of 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione (CID 25062127) is 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione?
The canonical SMILES for 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione is CCCn1c(=O)n(Cc2ccc(C(C)C)cc2)c(=O)c2c1nc(CC)n2C.
What is the InChIKey of 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione?
The InChIKey is RBGQWDHXNZTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-6-12-24-19-18(23(5)17(7-2)22-19)20(26)25(21(24)27)13-15-8-10-16(11-9-15)14(3)4/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione?
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione has a molecular weight of 368.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione is sourced from PubChem (CID 25062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).