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

C24H25N5O3 — CID 168570990

IUPAC2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C24H25N5O3/c1-3-4-8-13-32-20-12-11-17(14-21(20)31-2)16-26-29-24-27-22(18-9-6-5-7-10-18)19(15-25)23(30)28-24/h5-7,9-12,14,16H,3-4,8,13H2,1-2H3,(H2,27,28,29,30)
InChIKeyYLTVBDMKKYRFHJ-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.33
Rot. Bonds10

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

2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570990) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570990
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C24H25N5O3/c1-3-4-8-13-32-20-12-11-17(14-21(20)31-2)16-26-29-24-27-22(18-9-6-5-7-10-18)19(15-25)23(30)28-24/h5-7,9-12,14,16H,3-4,8,13H2,1-2H3,(H2,27,28,29,30)
InChIKeyYLTVBDMKKYRFHJ-UHFFFAOYSA-N
XLogP4.33
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.33
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-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168572641
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573308
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572642
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034
2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571268
2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573195
2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572787
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-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570990) is 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCCCCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YLTVBDMKKYRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-3-4-8-13-32-20-12-11-17(14-21(20)31-2)16-26-29-24-27-22(18-9-6-5-7-10-18)19(15-25)23(30)28-24/h5-7,9-12,14,16H,3-4,8,13H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 4.33, 10 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-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).