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

C19H13BrFN5O2 — CID 168571732

IUPAC2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc(Br)c1F
InChIInChI=1S/C19H13BrFN5O2/c1-28-17-12(7-8-14(20)15(17)21)10-23-26-19-24-16(11-5-3-2-4-6-11)13(9-22)18(27)25-19/h2-8,10H,1H3,(H2,24,25,26,27)
InChIKeyAKZAUTORJAKWDE-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.66
Rot. Bonds5

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

2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571732) has the molecular formula C19H13BrFN5O2 and a molecular weight of 442.25 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571732
Molecular FormulaC19H13BrFN5O2
Molecular Weight442.25 g/mol
Exact Mass441.02
IUPAC Name2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc(Br)c1F
InChIInChI=1S/C19H13BrFN5O2/c1-28-17-12(7-8-14(20)15(17)21)10-23-26-19-24-16(11-5-3-2-4-6-11)13(9-22)18(27)25-19/h2-8,10H,1H3,(H2,24,25,26,27)
InChIKeyAKZAUTORJAKWDE-UHFFFAOYSA-N
XLogP3.66
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572094
2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572531
2-[2-[(3-ethoxy-2,4-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571506
2-[2-[(1-bromonaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572225
2-[2-[(2-bromo-4-fluoro-6-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571612
2-[2-[(4-chloro-2,3-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573667
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
2-[2-[[3-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571453
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
2-[2-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571732) is 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc(Br)c1F.
What is the InChIKey of 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is AKZAUTORJAKWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN5O2/c1-28-17-12(7-8-14(20)15(17)21)10-23-26-19-24-16(11-5-3-2-4-6-11)13(9-22)18(27)25-19/h2-8,10H,1H3,(H2,24,25,26,27).
What are the key properties of 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 442.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).