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

C27H23N5O3 — CID 168573308

IUPAC2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H23N5O3/c1-18-7-6-8-20(13-18)17-35-23-12-11-19(14-24(23)34-2)16-29-32-27-30-25(21-9-4-3-5-10-21)22(15-28)26(33)31-27/h3-14,16H,17H2,1-2H3,(H2,30,31,32,33)
InChIKeyUELYRTNXOIDGPM-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.65
Rot. Bonds8

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

2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573308) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573308
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H23N5O3/c1-18-7-6-8-20(13-18)17-35-23-12-11-19(14-24(23)34-2)16-29-32-27-30-25(21-9-4-3-5-10-21)22(15-28)26(33)31-27/h3-14,16H,17H2,1-2H3,(H2,30,31,32,33)
InChIKeyUELYRTNXOIDGPM-UHFFFAOYSA-N
XLogP4.65
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572642
2-[2-[(4-hydroxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571552
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572872
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168572641
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[2-[[3-[[di(propan-2-yl)amino]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572820
2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570959
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573308) is 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCc1cccc(C)c1.
What is the InChIKey of 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is UELYRTNXOIDGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-18-7-6-8-20(13-18)17-35-23-12-11-19(14-24(23)34-2)16-29-32-27-30-25(21-9-4-3-5-10-21)22(15-28)26(33)31-27/h3-14,16H,17H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 465.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).