1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione

C23H25N6O2+ — CID 156590091

IUPAC1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(/C=N/NC2=[N+](Cc3ccccc3C)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C23H24N6O2/c1-15-9-11-17(12-10-15)13-24-26-22-25-20-19(21(30)28(4)23(31)27(20)3)29(22)14-18-8-6-5-7-16(18)2/h5-13,19H,14H2,1-4H3/p+1/b24-13+
InChIKeyPHZLLENAENDMRD-ZMOGYAJESA-O
MW417.49 g/mol
LogP2.10
Rot. Bonds4

About 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione (PubChem CID 156590091) has the molecular formula C23H25N6O2+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
PubChem CID156590091
Molecular FormulaC23H25N6O2+
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(/C=N/NC2=[N+](Cc3ccccc3C)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C23H24N6O2/c1-15-9-11-17(12-10-15)13-24-26-22-25-20-19(21(30)28(4)23(31)27(20)3)29(22)14-18-8-6-5-7-16(18)2/h5-13,19H,14H2,1-4H3/p+1/b24-13+
InChIKeyPHZLLENAENDMRD-ZMOGYAJESA-O
XLogP2.10
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 156589643
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156589644
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78357519
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592841
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 137265900
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156590038
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione (CID 156590091) is 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione is Cc1ccc(/C=N/NC2=[N+](Cc3ccccc3C)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is PHZLLENAENDMRD-ZMOGYAJESA-O. The full InChI is InChI=1S/C23H24N6O2/c1-15-9-11-17(12-10-15)13-24-26-22-25-20-19(21(30)28(4)23(31)27(20)3)29(22)14-18-8-6-5-7-16(18)2/h5-13,19H,14H2,1-4H3/p+1/b24-13+.
What are the key properties of 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 417.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156590091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).