7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione

C24H28N6O4 — CID 156590319

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESC/C(=N/NC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccccc1C)c1ccccc1
InChIInChI=1S/C24H28N6O4/c1-15-9-7-8-12-19(15)34-14-18(31)13-30-20-21(29(3)24(33)26-22(20)32)25-23(30)28-27-16(2)17-10-5-4-6-11-17/h4-12,18,20-21,31H,13-14H2,1-3H3,(H,25,28)(H,26,32,33)/b27-16-
InChIKeyGJPXMFVYSJQCII-YUMHPJSZSA-N
MW464.53 g/mol
LogP1.30
Rot. Bonds7

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione (PubChem CID 156590319) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
PubChem CID156590319
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESC/C(=N/NC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccccc1C)c1ccccc1
InChIInChI=1S/C24H28N6O4/c1-15-9-7-8-12-19(15)34-14-18(31)13-30-20-21(29(3)24(33)26-22(20)32)25-23(30)28-27-16(2)17-10-5-4-6-11-17/h4-12,18,20-21,31H,13-14H2,1-3H3,(H,25,28)(H,26,32,33)/b27-16-
InChIKeyGJPXMFVYSJQCII-YUMHPJSZSA-N
XLogP1.30
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 73448820
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999889
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
CID 73281636
ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione (CID 156590319) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione is C/C(=N/NC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccccc1C)c1ccccc1.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is GJPXMFVYSJQCII-YUMHPJSZSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-15-9-7-8-12-19(15)34-14-18(31)13-30-20-21(29(3)24(33)26-22(20)32)25-23(30)28-27-16(2)17-10-5-4-6-11-17/h4-12,18,20-21,31H,13-14H2,1-3H3,(H,25,28)(H,26,32,33)/b27-16-.
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 464.53 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).