7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione

C26H47N5O3 — CID 78303401

IUPAC7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(N2CCOCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C26H47N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-22-23(29(2)26(33)28-24(22)32)27-25(31)30-18-20-34-21-19-30/h22-23H,3-21H2,1-2H3,(H,28,32,33)
InChIKeyZHFKJIQTKRQABG-UHFFFAOYSA-N
MW477.69 g/mol
LogP4.35
Rot. Bonds15

About 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione

7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78303401) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
PubChem CID78303401
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC Name7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(N2CCOCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C26H47N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-22-23(29(2)26(33)28-24(22)32)27-25(31)30-18-20-34-21-19-30/h22-23H,3-21H2,1-2H3,(H,28,32,33)
InChIKeyZHFKJIQTKRQABG-UHFFFAOYSA-N
XLogP4.35
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 167999060
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715

Frequently Asked Questions

What is the IUPAC name of 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione (CID 78303401) is 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione is CCCCCCCCCCCCCCCCN1C(N2CCOCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZHFKJIQTKRQABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-22-23(29(2)26(33)28-24(22)32)27-25(31)30-18-20-34-21-19-30/h22-23H,3-21H2,1-2H3,(H,28,32,33).
What are the key properties of 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 477.69 g/mol, XLogP of 4.35, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).