2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C23H17N5O2 — CID 168571561

IUPAC2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)o1
InChIInChI=1S/C23H17N5O2/c1-15-10-11-20(30-15)18-9-5-6-16(12-18)14-25-28-23-26-21(17-7-3-2-4-8-17)19(13-24)22(29)27-23/h2-12,14H,1H3,(H2,26,27,28,29)
InChIKeyFSSUOFSINQURKI-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571561) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571561
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)o1
InChIInChI=1S/C23H17N5O2/c1-15-10-11-20(30-15)18-9-5-6-16(12-18)14-25-28-23-26-21(17-7-3-2-4-8-17)19(13-24)22(29)27-23/h2-12,14H,1H3,(H2,26,27,28,29)
InChIKeyFSSUOFSINQURKI-UHFFFAOYSA-N
XLogP4.32
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571561) is 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)o1.
What is the InChIKey of 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is FSSUOFSINQURKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-15-10-11-20(30-15)18-9-5-6-16(12-18)14-25-28-23-26-21(17-7-3-2-4-8-17)19(13-24)22(29)27-23/h2-12,14H,1H3,(H2,26,27,28,29).
What are the key properties of 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).