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

C22H20FN5O2 — CID 168571309

IUPAC2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H20FN5O2/c1-2-3-11-30-19-10-9-15(12-18(19)23)14-25-28-22-26-20(16-7-5-4-6-8-16)17(13-24)21(29)27-22/h4-10,12,14H,2-3,11H2,1H3,(H2,26,27,28,29)
InChIKeyYFHQBSWEMNCQHB-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.07
Rot. Bonds8

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

2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571309) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571309
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H20FN5O2/c1-2-3-11-30-19-10-9-15(12-18(19)23)14-25-28-22-26-20(16-7-5-4-6-8-16)17(13-24)21(29)27-22/h4-10,12,14H,2-3,11H2,1H3,(H2,26,27,28,29)
InChIKeyYFHQBSWEMNCQHB-UHFFFAOYSA-N
XLogP4.07
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.07
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'}

Analyze 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571309) is 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1F.
What is the InChIKey of 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YFHQBSWEMNCQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-3-11-30-19-10-9-15(12-18(19)23)14-25-28-22-26-20(16-7-5-4-6-8-16)17(13-24)21(29)27-22/h4-10,12,14H,2-3,11H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 405.43 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).