[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C17H14N4O4 — CID 135401244

IUPAC[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)n1
InChIInChI=1S/C17H14N4O4/c1-11-9-15(22)20-17(19-11)21-18-10-12-4-6-13(7-5-12)25-16(23)14-3-2-8-24-14/h2-10H,1H3,(H2,19,20,21,22)/b18-10+
InChIKeyDXOVHEFATUMIFI-VCHYOVAHSA-N
MW338.32 g/mol
LogP2.34
Rot. Bonds5

About [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 135401244) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID135401244
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)n1
InChIInChI=1S/C17H14N4O4/c1-11-9-15(22)20-17(19-11)21-18-10-12-4-6-13(7-5-12)25-16(23)14-3-2-8-24-14/h2-10H,1H3,(H2,19,20,21,22)/b18-10+
InChIKeyDXOVHEFATUMIFI-VCHYOVAHSA-N
XLogP2.34
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 135401244) is [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)n1.
What is the InChIKey of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is DXOVHEFATUMIFI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-9-15(22)20-17(19-11)21-18-10-12-4-6-13(7-5-12)25-16(23)14-3-2-8-24-14/h2-10H,1H3,(H2,19,20,21,22)/b18-10+.
What are the key properties of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 135401244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).