7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione

C22H23N5O3 — CID 988150

IUPAC7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
SMILESCCOc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H23N5O3/c1-4-30-17-12-10-16(11-13-17)23-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3,(H,23,24)
InChIKeySOWXZZAYZYZXPX-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.62
Rot. Bonds6

About 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione

7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione (PubChem CID 988150) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
PubChem CID988150
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
SMILESCCOc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H23N5O3/c1-4-30-17-12-10-16(11-13-17)23-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3,(H,23,24)
InChIKeySOWXZZAYZYZXPX-UHFFFAOYSA-N
XLogP2.62
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione (CID 988150) is 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione is CCOc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is SOWXZZAYZYZXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-30-17-12-10-16(11-13-17)23-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3,(H,23,24).
What are the key properties of 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 405.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 988150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).