4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

C22H19ClFN5OS — CID 175667675

IUPAC4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(N/N=C/c2cc(Cl)ccc2O)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19ClFN5OS/c1-13(2)12-31-22-27-20(14-3-6-17(24)7-4-14)18(10-25)21(28-22)29-26-11-15-9-16(23)5-8-19(15)30/h3-9,11,13,30H,12H2,1-2H3,(H,27,28,29)/b26-11+
InChIKeyYOMQLAUBKSMCRY-KBKYJPHKSA-N
MW455.95 g/mol
LogP5.71
Rot. Bonds7

About 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 175667675) has the molecular formula C22H19ClFN5OS and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID175667675
Molecular FormulaC22H19ClFN5OS
Molecular Weight455.95 g/mol
Exact Mass455.10
IUPAC Name4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(N/N=C/c2cc(Cl)ccc2O)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19ClFN5OS/c1-13(2)12-31-22-27-20(14-3-6-17(24)7-4-14)18(10-25)21(28-22)29-26-11-15-9-16(23)5-8-19(15)30/h3-9,11,13,30H,12H2,1-2H3,(H,27,28,29)/b26-11+
InChIKeyYOMQLAUBKSMCRY-KBKYJPHKSA-N
XLogP5.71
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)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

4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
CID 155927947
4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 162679157
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155812103
4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171989690
2-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]acetonitrile
CID 135751917
2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]acetonitrile
CID 2315853
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 3634771
(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 136884144
4-chloro-2-[(E)-[[4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 135508919
2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570845
4-chloro-2-[(E)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 135684788

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (CID 175667675) is 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is CC(C)CSc1nc(N/N=C/c2cc(Cl)ccc2O)c(C#N)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is YOMQLAUBKSMCRY-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H19ClFN5OS/c1-13(2)12-31-22-27-20(14-3-6-17(24)7-4-14)18(10-25)21(28-22)29-26-11-15-9-16(23)5-8-19(15)30/h3-9,11,13,30H,12H2,1-2H3,(H,27,28,29)/b26-11+.
What are the key properties of 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 455.95 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 175667675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).