8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione

C21H35N5O3 — CID 5129241

IUPAC8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H35N5O3/c1-6-7-8-9-10-11-26-17(14-25-12-15(2)29-16(3)13-25)22-19-18(26)20(27)24(5)21(28)23(19)4/h15-16H,6-14H2,1-5H3
InChIKeyLGGRUTLDBKRIKR-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.01
Rot. Bonds8

About 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione

8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione (PubChem CID 5129241) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
PubChem CID5129241
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H35N5O3/c1-6-7-8-9-10-11-26-17(14-25-12-15(2)29-16(3)13-25)22-19-18(26)20(27)24(5)21(28)23(19)4/h15-16H,6-14H2,1-5H3
InChIKeyLGGRUTLDBKRIKR-UHFFFAOYSA-N
XLogP2.01
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 25339993
7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4893627
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 3562666
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220606
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione (CID 5129241) is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione is CCCCCCCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is LGGRUTLDBKRIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-6-7-8-9-10-11-26-17(14-25-12-15(2)29-16(3)13-25)22-19-18(26)20(27)24(5)21(28)23(19)4/h15-16H,6-14H2,1-5H3.
What are the key properties of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione?
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 405.54 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5129241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).