3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione

C18H24N6O2 — CID 78333784

IUPAC3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)=NNC1=NC2C(C(=O)NC(=O)N2C)N1CCCc1ccccc1
InChIInChI=1S/C18H24N6O2/c1-12(2)21-22-17-19-15-14(16(25)20-18(26)23(15)3)24(17)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H,19,22)(H,20,25,26)
InChIKeyMVCNNCWBYAUDHP-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.15
Rot. Bonds5

About 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78333784) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
PubChem CID78333784
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)=NNC1=NC2C(C(=O)NC(=O)N2C)N1CCCc1ccccc1
InChIInChI=1S/C18H24N6O2/c1-12(2)21-22-17-19-15-14(16(25)20-18(26)23(15)3)24(17)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H,19,22)(H,20,25,26)
InChIKeyMVCNNCWBYAUDHP-UHFFFAOYSA-N
XLogP1.15
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione (CID 78333784) is 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione is CC(C)=NNC1=NC2C(C(=O)NC(=O)N2C)N1CCCc1ccccc1.
What is the InChIKey of 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is MVCNNCWBYAUDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-12(2)21-22-17-19-15-14(16(25)20-18(26)23(15)3)24(17)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H,19,22)(H,20,25,26).
What are the key properties of 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 356.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78333784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).