7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

C20H19N7O3 — CID 3565475

IUPAC7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccnc1)n2CC(O)c1ccccc1
InChIInChI=1S/C20H19N7O3/c1-26-17-16(18(29)24-20(26)30)27(12-15(28)14-7-3-2-4-8-14)19(23-17)25-22-11-13-6-5-9-21-10-13/h2-11,15,28H,12H2,1H3,(H,23,25)(H,24,29,30)
InChIKeyULWGMJCCHRQVAQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.00
Rot. Bonds6

About 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 3565475) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
PubChem CID3565475
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccnc1)n2CC(O)c1ccccc1
InChIInChI=1S/C20H19N7O3/c1-26-17-16(18(29)24-20(26)30)27(12-15(28)14-7-3-2-4-8-14)19(23-17)25-22-11-13-6-5-9-21-10-13/h2-11,15,28H,12H2,1H3,(H,23,25)(H,24,29,30)
InChIKeyULWGMJCCHRQVAQ-UHFFFAOYSA-N
XLogP1.00
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
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'}

Analyze 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione with MolForge

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Related Compounds

8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40937660
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 22303660
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
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]-3-methylpurine-2,6-dione
CID 5054210
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 3565475) is 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccnc1)n2CC(O)c1ccccc1.
What is the InChIKey of 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is ULWGMJCCHRQVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-26-17-16(18(29)24-20(26)30)27(12-15(28)14-7-3-2-4-8-14)19(23-17)25-22-11-13-6-5-9-21-10-13/h2-11,15,28H,12H2,1H3,(H,23,25)(H,24,29,30).
What are the key properties of 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 405.42 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 3565475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).