2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C20H15F2N5O2 — CID 168571743

IUPAC2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cc(F)c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(F)c1
InChIInChI=1S/C20H15F2N5O2/c1-2-29-13-8-16(21)15(17(22)9-13)11-24-27-20-25-18(12-6-4-3-5-7-12)14(10-23)19(28)26-20/h3-9,11H,2H2,1H3,(H2,25,26,27,28)
InChIKeyWIEWGNUQKAUBCM-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571743) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571743
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cc(F)c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(F)c1
InChIInChI=1S/C20H15F2N5O2/c1-2-29-13-8-16(21)15(17(22)9-13)11-24-27-20-25-18(12-6-4-3-5-7-12)14(10-23)19(28)26-20/h3-9,11H,2H2,1H3,(H2,25,26,27,28)
InChIKeyWIEWGNUQKAUBCM-UHFFFAOYSA-N
XLogP3.43
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.43
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-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573661
2-[2-[(3-ethoxy-2,4-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571506
2-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573347
2-[2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571418
2-[2-[(3-butoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572362
2-[2-[(3-chloro-2,4,6-trifluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573669
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573559
2-[2-[(3-cyano-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572734
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[(3,6-dichloro-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571550

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571743) is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCOc1cc(F)c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(F)c1.
What is the InChIKey of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is WIEWGNUQKAUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c1-2-29-13-8-16(21)15(17(22)9-13)11-24-27-20-25-18(12-6-4-3-5-7-12)14(10-23)19(28)26-20/h3-9,11H,2H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).