3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione

C20H26N6O4 — CID 16805163

IUPAC3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCN1CCOCC1)n2CCOc1ccccc1
InChIInChI=1S/C20H26N6O4/c1-24-17-16(18(27)23-20(24)28)26(11-14-30-15-5-3-2-4-6-15)19(22-17)21-7-8-25-9-12-29-13-10-25/h2-6H,7-14H2,1H3,(H,21,22)(H,23,27,28)
InChIKeyVKHXLIJGOFYWMM-UHFFFAOYSA-N
MW414.47 g/mol
LogP0.25
Rot. Bonds8

About 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione

3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 16805163) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID16805163
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCN1CCOCC1)n2CCOc1ccccc1
InChIInChI=1S/C20H26N6O4/c1-24-17-16(18(27)23-20(24)28)26(11-14-30-15-5-3-2-4-6-15)19(22-17)21-7-8-25-9-12-29-13-10-25/h2-6H,7-14H2,1H3,(H,21,22)(H,23,27,28)
InChIKeyVKHXLIJGOFYWMM-UHFFFAOYSA-N
XLogP0.25
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 40692647
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 28990132
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-amino-3-methyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 66485145
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione (CID 16805163) is 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCN1CCOCC1)n2CCOc1ccccc1.
What is the InChIKey of 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is VKHXLIJGOFYWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-24-17-16(18(27)23-20(24)28)26(11-14-30-15-5-3-2-4-6-15)19(22-17)21-7-8-25-9-12-29-13-10-25/h2-6H,7-14H2,1H3,(H,21,22)(H,23,27,28).
What are the key properties of 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione?
3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 414.47 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 16805163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).