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

C18H23ClN6O2 — CID 3839447

IUPAC1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCCNCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H23ClN6O2/c1-4-20-9-10-21-17-22-15-14(23(17)2)16(26)25(18(27)24(15)3)11-12-5-7-13(19)8-6-12/h5-8,20H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyNBCFZZYOAXMGRD-UHFFFAOYSA-N
MW390.88 g/mol
LogP1.16
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione (PubChem CID 3839447) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
PubChem CID3839447
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCCNCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H23ClN6O2/c1-4-20-9-10-21-17-22-15-14(23(17)2)16(26)25(18(27)24(15)3)11-12-5-7-13(19)8-6-12/h5-8,20H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyNBCFZZYOAXMGRD-UHFFFAOYSA-N
XLogP1.16
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione (CID 3839447) is 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione is CCNCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is NBCFZZYOAXMGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-4-20-9-10-21-17-22-15-14(23(17)2)16(26)25(18(27)24(15)3)11-12-5-7-13(19)8-6-12/h5-8,20H,4,9-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 390.88 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3839447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).