8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione

C20H27FN6O2 — CID 45043486

IUPAC8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCN1C(N/N=C/c2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H27FN6O2/c1-3-4-5-6-7-12-27-16-17(26(2)20(29)24-18(16)28)23-19(27)25-22-13-14-8-10-15(21)11-9-14/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,23,25)(H,24,28,29)/b22-13+
InChIKeyTYSMRLOSSQYUKO-LPYMAVHISA-N
MW402.47 g/mol
LogP2.27
Rot. Bonds8

About 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione

8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 45043486) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID45043486
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCN1C(N/N=C/c2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H27FN6O2/c1-3-4-5-6-7-12-27-16-17(26(2)20(29)24-18(16)28)23-19(27)25-22-13-14-8-10-15(21)11-9-14/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,23,25)(H,24,28,29)/b22-13+
InChIKeyTYSMRLOSSQYUKO-LPYMAVHISA-N
XLogP2.27
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 45043486) is 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCCN1C(N/N=C/c2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is TYSMRLOSSQYUKO-LPYMAVHISA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-3-4-5-6-7-12-27-16-17(26(2)20(29)24-18(16)28)23-19(27)25-22-13-14-8-10-15(21)11-9-14/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,23,25)(H,24,28,29)/b22-13+.
What are the key properties of 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 402.47 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-7-heptyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45043486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).