3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione

C22H23N5O3 — CID 156591747

IUPAC3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N/C(=N\CCc1ccccc1)N2CC(=O)c1ccccc1
InChIInChI=1S/C22H23N5O3/c1-26-19-18(20(29)25-22(26)30)27(14-17(28)16-10-6-3-7-11-16)21(24-19)23-13-12-15-8-4-2-5-9-15/h2-11,18-19H,12-14H2,1H3,(H,23,24)(H,25,29,30)
InChIKeyPOBIINBGAGCXDN-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.25
Rot. Bonds6

About 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione

3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 156591747) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID156591747
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N/C(=N\CCc1ccccc1)N2CC(=O)c1ccccc1
InChIInChI=1S/C22H23N5O3/c1-26-19-18(20(29)25-22(26)30)27(14-17(28)16-10-6-3-7-11-16)21(24-19)23-13-12-15-8-4-2-5-9-15/h2-11,18-19H,12-14H2,1H3,(H,23,24)(H,25,29,30)
InChIKeyPOBIINBGAGCXDN-UHFFFAOYSA-N
XLogP1.25
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167997893
8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137264840
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
8-(3-ethoxypropylimino)-3-methyl-7-(2-methylprop-2-enyl)-5,9-dihydro-4H-purine-2,6-dione
CID 137264834
8-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137263539
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
8-[2-(dimethylamino)ethylimino]-3-methyl-7-octyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998696
8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
CID 73281636
8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
CID 156593011
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione (CID 156591747) is 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione is CN1C(=O)NC(=O)C2C1N/C(=N\CCc1ccccc1)N2CC(=O)c1ccccc1.
What is the InChIKey of 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is POBIINBGAGCXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26-19-18(20(29)25-22(26)30)27(14-17(28)16-10-6-3-7-11-16)21(24-19)23-13-12-15-8-4-2-5-9-15/h2-11,18-19H,12-14H2,1H3,(H,23,24)(H,25,29,30).
What are the key properties of 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 405.46 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 156591747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).