7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione

C21H28ClN5O3 — CID 4007494

IUPAC7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(OC)ccc1Cl
InChIInChI=1S/C21H28ClN5O3/c1-5-6-7-8-11-23-20-24-18-17(19(28)26(3)21(29)25(18)2)27(20)13-14-12-15(30-4)9-10-16(14)22/h9-10,12H,5-8,11,13H2,1-4H3,(H,23,24)
InChIKeyBMTYBNKWARNRGT-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.14
Rot. Bonds9

About 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 4007494) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID4007494
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(OC)ccc1Cl
InChIInChI=1S/C21H28ClN5O3/c1-5-6-7-8-11-23-20-24-18-17(19(28)26(3)21(29)25(18)2)27(20)13-14-12-15(30-4)9-10-16(14)22/h9-10,12H,5-8,11,13H2,1-4H3,(H,23,24)
InChIKeyBMTYBNKWARNRGT-UHFFFAOYSA-N
XLogP3.14
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione (CID 4007494) is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione is CCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(OC)ccc1Cl.
What is the InChIKey of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is BMTYBNKWARNRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-5-6-7-8-11-23-20-24-18-17(19(28)26(3)21(29)25(18)2)27(20)13-14-12-15(30-4)9-10-16(14)22/h9-10,12H,5-8,11,13H2,1-4H3,(H,23,24).
What are the key properties of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 433.94 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4007494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).