8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

C19H22N6O3 — CID 7214320

IUPAC8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(NN=C(C)c3ccc(OC)cc3)n2C)n(C)c1=O
InChIInChI=1S/C19H22N6O3/c1-6-11-25-17(26)15-16(24(4)19(25)27)20-18(23(15)3)22-21-12(2)13-7-9-14(28-5)10-8-13/h6-10H,1,11H2,2-5H3,(H,20,22)
InChIKeyIVQDYGHMFSKUKL-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.46
Rot. Bonds6

About 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 7214320) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
PubChem CID7214320
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(NN=C(C)c3ccc(OC)cc3)n2C)n(C)c1=O
InChIInChI=1S/C19H22N6O3/c1-6-11-25-17(26)15-16(24(4)19(25)27)20-18(23(15)3)22-21-12(2)13-7-9-14(28-5)10-8-13/h6-10H,1,11H2,2-5H3,(H,20,22)
InChIKeyIVQDYGHMFSKUKL-UHFFFAOYSA-N
XLogP1.46
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780
8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 91901110
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 135562883
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 135625954
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
1-[(3-chlorophenyl)methyl]-8-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 6891887

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione (CID 7214320) is 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(NN=C(C)c3ccc(OC)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is IVQDYGHMFSKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-6-11-25-17(26)15-16(24(4)19(25)27)20-18(23(15)3)22-21-12(2)13-7-9-14(28-5)10-8-13/h6-10H,1,11H2,2-5H3,(H,20,22).
What are the key properties of 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 7214320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).