3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione

C22H21N7O4 — CID 1420962

IUPAC3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
SMILESCC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N7O4/c1-13-4-6-15(7-5-13)12-28-18-19(27(3)22(31)24-20(18)30)23-21(28)26-25-14(2)16-8-10-17(11-9-16)29(32)33/h4-11H,12H2,1-3H3,(H,23,26)(H,24,30,31)
InChIKeyZISXCEIZKFHJGL-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.52
Rot. Bonds6

About 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione

3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione (PubChem CID 1420962) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
PubChem CID1420962
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
SMILESCC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N7O4/c1-13-4-6-15(7-5-13)12-28-18-19(27(3)22(31)24-20(18)30)23-21(28)26-25-14(2)16-8-10-17(11-9-16)29(32)33/h4-11H,12H2,1-3H3,(H,23,26)(H,24,30,31)
InChIKeyZISXCEIZKFHJGL-UHFFFAOYSA-N
XLogP2.52
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 6173814
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3113060
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione (CID 1420962) is 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione is CC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is ZISXCEIZKFHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-13-4-6-15(7-5-13)12-28-18-19(27(3)22(31)24-20(18)30)23-21(28)26-25-14(2)16-8-10-17(11-9-16)29(32)33/h4-11H,12H2,1-3H3,(H,23,26)(H,24,30,31).
What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?
3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 447.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 1420962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).