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

C34H45N5O3 — CID 168572027

IUPAC2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OCCCCCCCC
InChIInChI=1S/C34H45N5O3/c1-3-5-7-9-11-16-22-41-30-21-20-27(24-31(30)42-23-17-12-10-8-6-4-2)26-36-39-34-37-32(28-18-14-13-15-19-28)29(25-35)33(40)38-34/h13-15,18-21,24,26H,3-12,16-17,22-23H2,1-2H3,(H2,37,38,39,40)
InChIKeySLMQFFSBXJMSPU-UHFFFAOYSA-N
MW571.77 g/mol
LogP8.23
Rot. Bonds20

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

2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572027) has the molecular formula C34H45N5O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572027
Molecular FormulaC34H45N5O3
Molecular Weight571.77 g/mol
Exact Mass571.35
IUPAC Name2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OCCCCCCCC
InChIInChI=1S/C34H45N5O3/c1-3-5-7-9-11-16-22-41-30-21-20-27(24-31(30)42-23-17-12-10-8-6-4-2)26-36-39-34-37-32(28-18-14-13-15-19-28)29(25-35)33(40)38-34/h13-15,18-21,24,26H,3-12,16-17,22-23H2,1-2H3,(H2,37,38,39,40)
InChIKeySLMQFFSBXJMSPU-UHFFFAOYSA-N
XLogP8.23
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571268
2-[2-[(4-cyclopentyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570822
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573195
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572872
2-[2-[(3-butoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572362
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572871
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168572641

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572027) is 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCCCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OCCCCCCCC.
What is the InChIKey of 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is SLMQFFSBXJMSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O3/c1-3-5-7-9-11-16-22-41-30-21-20-27(24-31(30)42-23-17-12-10-8-6-4-2)26-36-39-34-37-32(28-18-14-13-15-19-28)29(25-35)33(40)38-34/h13-15,18-21,24,26H,3-12,16-17,22-23H2,1-2H3,(H2,37,38,39,40).
What are the key properties of 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 571.77 g/mol, XLogP of 8.23, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).