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

C15H17N7O2 — CID 45498265

IUPAC1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2C)n(C)c1=O
InChIInChI=1S/C15H17N7O2/c1-4-22-13(23)11-12(21(3)15(22)24)18-14(20(11)2)19-17-9-10-6-5-7-16-8-10/h5-9H,4H2,1-3H3,(H,18,19)/b17-9+
InChIKeyOWNLEUIISUKLMD-RQZCQDPDSA-N
MW327.35 g/mol
LogP0.29
Rot. Bonds4

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

1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 45498265) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
PubChem CID45498265
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2C)n(C)c1=O
InChIInChI=1S/C15H17N7O2/c1-4-22-13(23)11-12(21(3)15(22)24)18-14(20(11)2)19-17-9-10-6-5-7-16-8-10/h5-9H,4H2,1-3H3,(H,18,19)/b17-9+
InChIKeyOWNLEUIISUKLMD-RQZCQDPDSA-N
XLogP0.29
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.29
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-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 1416639
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 41243677
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 27545556
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 1418199
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3565475
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
8-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 5356669
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 45498265) is 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is CCn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2C)n(C)c1=O.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is OWNLEUIISUKLMD-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-4-22-13(23)11-12(21(3)15(22)24)18-14(20(11)2)19-17-9-10-6-5-7-16-8-10/h5-9H,4H2,1-3H3,(H,18,19)/b17-9+.
What are the key properties of 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 327.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 45498265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).