4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile

C21H19N5O2S — CID 10669012

IUPAC4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3ccc(SC)cc3)n(C)c(=O)c2C#N)cc1
InChIInChI=1S/C21H19N5O2S/c1-26-20(27)18(12-22)19(15-6-8-16(28-2)9-7-15)24-21(26)25-23-13-14-4-10-17(29-3)11-5-14/h4-11,13H,1-3H3,(H,24,25)/b23-13+
InChIKeyHHWKPMJRIXMAHL-YDZHTSKRSA-N
MW405.48 g/mol
LogP3.50
Rot. Bonds6

About 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile (PubChem CID 10669012) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile
PubChem CID10669012
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3ccc(SC)cc3)n(C)c(=O)c2C#N)cc1
InChIInChI=1S/C21H19N5O2S/c1-26-20(27)18(12-22)19(15-6-8-16(28-2)9-7-15)24-21(26)25-23-13-14-4-10-17(29-3)11-5-14/h4-11,13H,1-3H3,(H,24,25)/b23-13+
InChIKeyHHWKPMJRIXMAHL-YDZHTSKRSA-N
XLogP3.50
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 10668060
4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 10813400
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
2-(4-methoxyphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426289
6-(dimethoxymethyl)-2-(4-methoxyphenyl)-4-methylsulfanylpyridine-3-carbonitrile
CID 11151661
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 162679157

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile (CID 10669012) is 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile is COc1ccc(-c2nc(N/N=C/c3ccc(SC)cc3)n(C)c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile?
The InChIKey is HHWKPMJRIXMAHL-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-26-20(27)18(12-22)19(15-6-8-16(28-2)9-7-15)24-21(26)25-23-13-14-4-10-17(29-3)11-5-14/h4-11,13H,1-3H3,(H,24,25)/b23-13+.
What are the key properties of 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10669012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).