1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

C20H18ClN7O2 — CID 1416639

IUPAC1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCn1c(NN=Cc2cccnc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C20H18ClN7O2/c1-26-16-17(24-19(26)25-23-11-13-6-5-9-22-10-13)27(2)20(30)28(18(16)29)12-14-7-3-4-8-15(14)21/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyBIBADKHQKJHXHB-UHFFFAOYSA-N
MW423.86 g/mol
LogP1.98
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 1416639) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
PubChem CID1416639
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCn1c(NN=Cc2cccnc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C20H18ClN7O2/c1-26-16-17(24-19(26)25-23-11-13-6-5-9-22-10-13)27(2)20(30)28(18(16)29)12-14-7-3-4-8-15(14)21/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyBIBADKHQKJHXHB-UHFFFAOYSA-N
XLogP1.98
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 45498265
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
1-[(2-chlorophenyl)methyl]-8-[[(2R)-1-hydroxypropan-2-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 7007672
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
7-[(2-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136824001
[4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 1409721
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 136815721
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 41243677
8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 18291528
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 1416639) is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is BIBADKHQKJHXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c1-26-16-17(24-19(26)25-23-11-13-6-5-9-22-10-13)27(2)20(30)28(18(16)29)12-14-7-3-4-8-15(14)21/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 423.86 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 1416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).