8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C19H22N6O3 — CID 3607688

IUPAC8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=C(C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-11(2)10-25-15-16(23(4)19(28)24(5)17(15)27)20-18(25)22-21-12(3)13-8-6-7-9-14(13)26/h6-9,26H,1,10H2,2-5H3,(H,20,22)
InChIKeyYWSFMJOIKVYTCR-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.55
Rot. Bonds5

About 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 3607688) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID3607688
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=C(C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-11(2)10-25-15-16(23(4)19(28)24(5)17(15)27)20-18(25)22-21-12(3)13-8-6-7-9-14(13)26/h6-9,26H,1,10H2,2-5H3,(H,20,22)
InChIKeyYWSFMJOIKVYTCR-UHFFFAOYSA-N
XLogP1.55
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 135562883
7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135613199
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636
7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135630648
8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135606032
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
7-[(2R)-2,3-dihydroxypropyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136800765
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 3607688) is 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(NN=C(C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is YWSFMJOIKVYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11(2)10-25-15-16(23(4)19(28)24(5)17(15)27)20-18(25)22-21-12(3)13-8-6-7-9-14(13)26/h6-9,26H,1,10H2,2-5H3,(H,20,22).
What are the key properties of 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 3607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).