8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione

C16H19N5O3 — CID 2815784

IUPAC8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-8-10-4-6-11(22)7-5-10/h4-7,22H,8-9H2,1-3H3,(H,17,18)
InChIKeyILRITTRQRIKZPU-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.33
Rot. Bonds4

About 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione

8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 2815784) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID2815784
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-8-10-4-6-11(22)7-5-10/h4-7,22H,8-9H2,1-3H3,(H,17,18)
InChIKeyILRITTRQRIKZPU-UHFFFAOYSA-N
XLogP0.33
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175625
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
CID 4874759
8-amino-1,3-dimethyl-6-(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175626
1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione
CID 76964579
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
CID 155809306
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (CID 2815784) is 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is ILRITTRQRIKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-8-10-4-6-11(22)7-5-10/h4-7,22H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 329.36 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 2815784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).