8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione

C19H24ClN5O4 — CID 91901250

IUPAC8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1Cl
InChIInChI=1S/C19H24ClN5O4/c1-3-4-9-21-18-22-16-15(17(27)23-19(28)24(16)2)25(18)10-12(26)11-29-14-8-6-5-7-13(14)20/h5-8,12,26H,3-4,9-11H2,1-2H3,(H,21,22)(H,23,27,28)
InChIKeyLPEKCXIYPOLGBQ-UHFFFAOYSA-N
MW421.89 g/mol
LogP1.73
Rot. Bonds9

About 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione

8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 91901250) has the molecular formula C19H24ClN5O4 and a molecular weight of 421.89 g/mol. Its IUPAC name is 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID91901250
Molecular FormulaC19H24ClN5O4
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Name8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1Cl
InChIInChI=1S/C19H24ClN5O4/c1-3-4-9-21-18-22-16-15(17(27)23-19(28)24(16)2)25(18)10-12(26)11-29-14-8-6-5-7-13(14)20/h5-8,12,26H,3-4,9-11H2,1-2H3,(H,21,22)(H,23,27,28)
InChIKeyLPEKCXIYPOLGBQ-UHFFFAOYSA-N
XLogP1.73
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981019
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621

Frequently Asked Questions

What is the IUPAC name of 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 91901250) is 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1Cl.
What is the InChIKey of 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is LPEKCXIYPOLGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4/c1-3-4-9-21-18-22-16-15(17(27)23-19(28)24(16)2)25(18)10-12(26)11-29-14-8-6-5-7-13(14)20/h5-8,12,26H,3-4,9-11H2,1-2H3,(H,21,22)(H,23,27,28).
What are the key properties of 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 421.89 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 91901250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).