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

C22H20BrN5O3 — CID 168573034

IUPAC2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCOc1c(Br)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H20BrN5O3/c1-3-9-31-20-17(23)10-14(11-18(20)30-2)13-25-28-22-26-19(15-7-5-4-6-8-15)16(12-24)21(29)27-22/h4-8,10-11,13H,3,9H2,1-2H3,(H2,26,27,28,29)
InChIKeyUBPVJGPVZYNORT-UHFFFAOYSA-N
MW482.34 g/mol
LogP4.31
Rot. Bonds8

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

2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573034) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573034
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCOc1c(Br)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H20BrN5O3/c1-3-9-31-20-17(23)10-14(11-18(20)30-2)13-25-28-22-26-19(15-7-5-4-6-8-15)16(12-24)21(29)27-22/h4-8,10-11,13H,3,9H2,1-2H3,(H2,26,27,28,29)
InChIKeyUBPVJGPVZYNORT-UHFFFAOYSA-N
XLogP4.31
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 54.31
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-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetamide
CID 168572598
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 168572599
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 168572612
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573220
2-[2-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573241
2-[2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571418
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573034) is 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCCOc1c(Br)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is UBPVJGPVZYNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-3-9-31-20-17(23)10-14(11-18(20)30-2)13-25-28-22-26-19(15-7-5-4-6-8-15)16(12-24)21(29)27-22/h4-8,10-11,13H,3,9H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 482.34 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).