7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione

C20H29N5O5 — CID 167999889

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCOCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccccc1C
InChIInChI=1S/C20H29N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,16-17,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKeyYNXNSNFVXIWYTE-UHFFFAOYSA-N
MW419.48 g/mol
LogP-0.09
Rot. Bonds9

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167999889) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167999889
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCOCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccccc1C
InChIInChI=1S/C20H29N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,16-17,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKeyYNXNSNFVXIWYTE-UHFFFAOYSA-N
XLogP-0.09
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167998741
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pentylimino-5,9-dihydro-4H-purine-2,6-dione
CID 167998171
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylimino)-1,3-dimethyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257943
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
7-(2-ethoxyethyl)-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999634
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 167997741
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 73448820
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156590319
8-(3-ethoxypropylimino)-7-hexyl-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 167999904
7-(2-methoxyethyl)-3-methyl-8-methylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137274686
3-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 742840

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 167999889) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is COCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccccc1C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is YNXNSNFVXIWYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,16-17,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 419.48 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylimino)-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167999889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).