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

C21H18FN5O2 — CID 168571585

IUPAC2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OCCCF)cc2)[nH]c1=O
InChIInChI=1S/C21H18FN5O2/c22-11-4-12-29-17-9-7-15(8-10-17)14-24-27-21-25-19(16-5-2-1-3-6-16)18(13-23)20(28)26-21/h1-3,5-10,14H,4,11-12H2,(H2,25,26,27,28)
InChIKeyVGZOINUOKVXGMU-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.49
Rot. Bonds8

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

2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571585) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571585
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OCCCF)cc2)[nH]c1=O
InChIInChI=1S/C21H18FN5O2/c22-11-4-12-29-17-9-7-15(8-10-17)14-24-27-21-25-19(16-5-2-1-3-6-16)18(13-23)20(28)26-21/h1-3,5-10,14H,4,11-12H2,(H2,25,26,27,28)
InChIKeyVGZOINUOKVXGMU-UHFFFAOYSA-N
XLogP3.49
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571585) is 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OCCCF)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is VGZOINUOKVXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-11-4-12-29-17-9-7-15(8-10-17)14-24-27-21-25-19(16-5-2-1-3-6-16)18(13-23)20(28)26-21/h1-3,5-10,14H,4,11-12H2,(H2,25,26,27,28).
What are the key properties of 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 391.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).