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

C20H16FN5O2 — CID 168571314

IUPAC2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1F
InChIInChI=1S/C20H16FN5O2/c1-2-28-17-9-8-13(10-16(17)21)12-23-26-20-24-18(14-6-4-3-5-7-14)15(11-22)19(27)25-20/h3-10,12H,2H2,1H3,(H2,24,25,26,27)
InChIKeyVYGWPQYRWQRVIB-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.29
Rot. Bonds6

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

2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571314) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571314
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1F
InChIInChI=1S/C20H16FN5O2/c1-2-28-17-9-8-13(10-16(17)21)12-23-26-20-24-18(14-6-4-3-5-7-14)15(11-22)19(27)25-20/h3-10,12H,2H2,1H3,(H2,24,25,26,27)
InChIKeyVYGWPQYRWQRVIB-UHFFFAOYSA-N
XLogP3.29
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.29
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

1-(4-Methoxyphenyl)ethanone (4-hydroxy-6-phenyl-2-pyrimidinyl)hydrazone
CID 135437622
2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135502495
2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135857459
2-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 135643214
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162655011
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162668460
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732836
2-amino-3-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 9661519
2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-phenyl-1H-pyrimidin-4-one
CID 135696854
2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135736495
2-[(4-fluorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136077056

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571314) is 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1F.
What is the InChIKey of 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is VYGWPQYRWQRVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-2-28-17-9-8-13(10-16(17)21)12-23-26-20-24-18(14-6-4-3-5-7-14)15(11-22)19(27)25-20/h3-10,12H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 377.38 g/mol, XLogP of 3.29, 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-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).