1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione

C18H11F5N4O3 — CID 135485053

IUPAC1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11F5N4O3/c19-10-11(20)13(22)15(14(23)12(10)21)26-24-6-9-16(28)25-18(30)27(17(9)29)7-8-4-2-1-3-5-8/h1-6,26,29H,7H2,(H,25,28,30)/b24-6+
InChIKeyIHMOUQMLJFEVBO-GFXGDVFHSA-N
MW426.30 g/mol
LogP2.43
Rot. Bonds5

About 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione (PubChem CID 135485053) has the molecular formula C18H11F5N4O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
PubChem CID135485053
Molecular FormulaC18H11F5N4O3
Molecular Weight426.30 g/mol
Exact Mass426.08
IUPAC Name1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11F5N4O3/c19-10-11(20)13(22)15(14(23)12(10)21)26-24-6-9-16(28)25-18(30)27(17(9)29)7-8-4-2-1-3-5-8/h1-6,26,29H,7H2,(H,25,28,30)/b24-6+
InChIKeyIHMOUQMLJFEVBO-GFXGDVFHSA-N
XLogP2.43
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione (CID 135485053) is 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione?
The InChIKey is IHMOUQMLJFEVBO-GFXGDVFHSA-N. The full InChI is InChI=1S/C18H11F5N4O3/c19-10-11(20)13(22)15(14(23)12(10)21)26-24-6-9-16(28)25-18(30)27(17(9)29)7-8-4-2-1-3-5-8/h1-6,26,29H,7H2,(H,25,28,30)/b24-6+.
What are the key properties of 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione?
1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione has a molecular weight of 426.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135485053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).