8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione

C23H33N5O4 — CID 155809306

IUPAC8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(nc(NCCc3ccc(OC)c(OC)c3)n2C)n(C)c1=O
InChIInChI=1S/C23H33N5O4/c1-6-7-8-9-14-28-21(29)19-20(27(3)23(28)30)25-22(26(19)2)24-13-12-16-10-11-17(31-4)18(15-16)32-5/h10-11,15H,6-9,12-14H2,1-5H3,(H,24,25)
InChIKeyOVDSMHPGKNTJNV-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.69
Rot. Bonds11

About 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione (PubChem CID 155809306) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
PubChem CID155809306
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(nc(NCCc3ccc(OC)c(OC)c3)n2C)n(C)c1=O
InChIInChI=1S/C23H33N5O4/c1-6-7-8-9-14-28-21(29)19-20(27(3)23(28)30)25-22(26(19)2)24-13-12-16-10-11-17(31-4)18(15-16)32-5/h10-11,15H,6-9,12-14H2,1-5H3,(H,24,25)
InChIKeyOVDSMHPGKNTJNV-UHFFFAOYSA-N
XLogP2.69
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16802545
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-ethylpyrido[3,4-b]pyrazin-3-one
CID 87054570
2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4006334
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione (CID 155809306) is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione is CCCCCCn1c(=O)c2c(nc(NCCc3ccc(OC)c(OC)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione?
The InChIKey is OVDSMHPGKNTJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-6-7-8-9-14-28-21(29)19-20(27(3)23(28)30)25-22(26(19)2)24-13-12-16-10-11-17(31-4)18(15-16)32-5/h10-11,15H,6-9,12-14H2,1-5H3,(H,24,25).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione has a molecular weight of 443.55 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 155809306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).