2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C20H12FN5O2 — CID 168572318

IUPAC2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2c(F)ccc3occc23)[nH]c1=O
InChIInChI=1S/C20H12FN5O2/c21-16-6-7-17-13(8-9-28-17)15(16)11-23-26-20-24-18(12-4-2-1-3-5-12)14(10-22)19(27)25-20/h1-9,11H,(H2,24,25,26,27)
InChIKeyRPCGUJKIMZOSGM-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572318) has the molecular formula C20H12FN5O2 and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572318
Molecular FormulaC20H12FN5O2
Molecular Weight373.35 g/mol
Exact Mass373.10
IUPAC Name2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2c(F)ccc3occc23)[nH]c1=O
InChIInChI=1S/C20H12FN5O2/c21-16-6-7-17-13(8-9-28-17)15(16)11-23-26-20-24-18(12-4-2-1-3-5-12)14(10-22)19(27)25-20/h1-9,11H,(H2,24,25,26,27)
InChIKeyRPCGUJKIMZOSGM-UHFFFAOYSA-N
XLogP3.64
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135445599
2-[2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135492117
2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 136051866
2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571470
2-[2-(dibenzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571521
2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571561
2-[2-[[4-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571998
2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572210
2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572729
2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573259
2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573406
2-[2-[[2-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573691

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572318) is 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2c(F)ccc3occc23)[nH]c1=O.
What is the InChIKey of 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is RPCGUJKIMZOSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN5O2/c21-16-6-7-17-13(8-9-28-17)15(16)11-23-26-20-24-18(12-4-2-1-3-5-12)14(10-22)19(27)25-20/h1-9,11H,(H2,24,25,26,27).
What are the key properties of 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 373.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).