1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione

C29H30N6O3 — CID 45043449

IUPAC1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N/N=C/c3ccc(OCc4ccccc4)cc3)N2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C29H30N6O3/c1-33-26-25(27(36)34(2)29(33)37)35(18-17-21-9-5-3-6-10-21)28(31-26)32-30-19-22-13-15-24(16-14-22)38-20-23-11-7-4-8-12-23/h3-16,19,25-26H,17-18,20H2,1-2H3,(H,31,32)/b30-19+
InChIKeyREUHKEFVOACFMX-NDZAJKAJSA-N
MW510.60 g/mol
LogP3.32
Rot. Bonds8

About 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione

1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione (PubChem CID 45043449) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
PubChem CID45043449
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N/N=C/c3ccc(OCc4ccccc4)cc3)N2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C29H30N6O3/c1-33-26-25(27(36)34(2)29(33)37)35(18-17-21-9-5-3-6-10-21)28(31-26)32-30-19-22-13-15-24(16-14-22)38-20-23-11-7-4-8-12-23/h3-16,19,25-26H,17-18,20H2,1-2H3,(H,31,32)/b30-19+
InChIKeyREUHKEFVOACFMX-NDZAJKAJSA-N
XLogP3.32
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156589644
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
1-hydroxy-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]urea
CID 101171447

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione (CID 45043449) is 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N/N=C/c3ccc(OCc4ccccc4)cc3)N2CCc2ccccc2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is REUHKEFVOACFMX-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-33-26-25(27(36)34(2)29(33)37)35(18-17-21-9-5-3-6-10-21)28(31-26)32-30-19-22-13-15-24(16-14-22)38-20-23-11-7-4-8-12-23/h3-16,19,25-26H,17-18,20H2,1-2H3,(H,31,32)/b30-19+.
What are the key properties of 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 510.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45043449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).