1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione

C23H23ClN6O4 — CID 1398394

IUPAC1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C)c(OC)c1
InChIInChI=1S/C23H23ClN6O4/c1-28-19-20(26-22(28)27-25-12-15-8-9-17(33-3)11-18(15)34-4)29(2)23(32)30(21(19)31)13-14-6-5-7-16(24)10-14/h5-12H,13H2,1-4H3,(H,26,27)
InChIKeyFVJIWGRPVDCWCN-UHFFFAOYSA-N
MW482.93 g/mol
LogP2.60
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione

1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 1398394) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
PubChem CID1398394
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C)c(OC)c1
InChIInChI=1S/C23H23ClN6O4/c1-28-19-20(26-22(28)27-25-12-15-8-9-17(33-3)11-18(15)34-4)29(2)23(32)30(21(19)31)13-14-6-5-7-16(24)10-14/h5-12H,13H2,1-4H3,(H,26,27)
InChIKeyFVJIWGRPVDCWCN-UHFFFAOYSA-N
XLogP2.60
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

1-[(3-chlorophenyl)methyl]-8-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 6891887
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25352620
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 82018720
8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 6081480
8-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 136767137
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3163168
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136762272

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (CID 1398394) is 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is COc1ccc(C=NNc2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C)c(OC)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FVJIWGRPVDCWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c1-28-19-20(26-22(28)27-25-12-15-8-9-17(33-3)11-18(15)34-4)29(2)23(32)30(21(19)31)13-14-6-5-7-16(24)10-14/h5-12H,13H2,1-4H3,(H,26,27).
What are the key properties of 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 482.93 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 1398394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).