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

C19H13BrIN5O2 — CID 168572531

IUPAC2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(I)cc(Br)cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13BrIN5O2/c1-28-17-12(7-13(20)8-15(17)21)10-23-26-19-24-16(11-5-3-2-4-6-11)14(9-22)18(27)25-19/h2-8,10H,1H3,(H2,24,25,26,27)
InChIKeyYWIGFGFSWFKSLX-UHFFFAOYSA-N
MW550.15 g/mol
LogP4.13
Rot. Bonds5

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

2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572531) has the molecular formula C19H13BrIN5O2 and a molecular weight of 550.15 g/mol. Its IUPAC name is 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572531
Molecular FormulaC19H13BrIN5O2
Molecular Weight550.15 g/mol
Exact Mass548.93
IUPAC Name2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(I)cc(Br)cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13BrIN5O2/c1-28-17-12(7-13(20)8-15(17)21)10-23-26-19-24-16(11-5-3-2-4-6-11)14(9-22)18(27)25-19/h2-8,10H,1H3,(H2,24,25,26,27)
InChIKeyYWIGFGFSWFKSLX-UHFFFAOYSA-N
XLogP4.13
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.15
LogP ≤ 54.13
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
2-[2-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
2-[2-[(1-bromonaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572225
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572094
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
2-[2-[(2-bromo-4-fluoro-6-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571612
2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572858
2-[2-[[5-bromo-2-(4-cyanobutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572678
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-4-methoxyphenyl] methyl carbonate
CID 168572775

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572531) is 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1c(I)cc(Br)cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YWIGFGFSWFKSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrIN5O2/c1-28-17-12(7-13(20)8-15(17)21)10-23-26-19-24-16(11-5-3-2-4-6-11)14(9-22)18(27)25-19/h2-8,10H,1H3,(H2,24,25,26,27).
What are the key properties of 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 550.15 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).