8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione

C23H27N5O3 — CID 167997893

IUPAC8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
SMILESCOc1ccc(C/N=C2\NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)cc1
InChIInChI=1S/C23H27N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13,19-20H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30)
InChIKeyDNSOZPGNUVMKFG-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.97
Rot. Bonds7

About 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione

8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 167997893) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID167997893
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
SMILESCOc1ccc(C/N=C2\NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)cc1
InChIInChI=1S/C23H27N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13,19-20H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30)
InChIKeyDNSOZPGNUVMKFG-UHFFFAOYSA-N
XLogP1.97
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione with MolForge

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Related Compounds

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
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747
8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
CID 156593011
7-heptyl-3-methyl-8-prop-2-enylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137263539
7-(2-methoxyethyl)-3-methyl-8-methylimino-5,9-dihydro-4H-purine-2,6-dione
CID 137274686
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione (CID 167997893) is 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione is COc1ccc(C/N=C2\NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is DNSOZPGNUVMKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13,19-20H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30).
What are the key properties of 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione?
8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 421.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 167997893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).