[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

C20H15FN4O4 — CID 110526048

IUPAC[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc(=O)[nH]1
InChIInChI=1S/C20H15FN4O4/c1-12-10-17(24-20(28)23-12)18(26)25-22-11-13-2-8-16(9-3-13)29-19(27)14-4-6-15(21)7-5-14/h2-11H,1H3,(H,25,26)(H,23,24,28)/b22-11+
InChIKeyJHHGZZSNFDBSRW-SSDVNMTOSA-N
MW394.36 g/mol
LogP2.20
Rot. Bonds5

About [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (PubChem CID 110526048) has the molecular formula C20H15FN4O4 and a molecular weight of 394.36 g/mol. Its IUPAC name is [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
PubChem CID110526048
Molecular FormulaC20H15FN4O4
Molecular Weight394.36 g/mol
Exact Mass394.11
IUPAC Name[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc(=O)[nH]1
InChIInChI=1S/C20H15FN4O4/c1-12-10-17(24-20(28)23-12)18(26)25-22-11-13-2-8-16(9-3-13)29-19(27)14-4-6-15(21)7-5-14/h2-11H,1H3,(H,25,26)(H,23,24,28)/b22-11+
InChIKeyJHHGZZSNFDBSRW-SSDVNMTOSA-N
XLogP2.20
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.20
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135675929
4-(2-Decanoylcarbohydrazonoyl)phenyl benzoate
CID 9608238
4-(2-Acetylcarbohydrazonoyl)phenyl benzoate
CID 9658138
4-(2-Acetylcarbohydrazonoyl)phenyl 2-iodobenzoate
CID 9622014
[4-[[[2-(4-Methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1521035
[4-[(Acetylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3438817
[4-[(Cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3547488
[4-[(Octadecanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3723217
[4-[(Carbamoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4227335
[4-[(Decanoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4277697
[4-[[(2-Phenylacetyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4456355
[4-[[[2-(4-Methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4465368

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (CID 110526048) is [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc(=O)[nH]1.
What is the InChIKey of [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The InChIKey is JHHGZZSNFDBSRW-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H15FN4O4/c1-12-10-17(24-20(28)23-12)18(26)25-22-11-13-2-8-16(9-3-13)29-19(27)14-4-6-15(21)7-5-14/h2-11H,1H3,(H,25,26)(H,23,24,28)/b22-11+.
What are the key properties of [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate has a molecular weight of 394.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 110526048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).