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

C27H22BrN5O3 — CID 168572588

IUPAC2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCCc1ccccc1
InChIInChI=1S/C27H22BrN5O3/c1-35-23-14-20(22(28)15-24(23)36-13-12-18-8-4-2-5-9-18)17-30-33-27-31-25(19-10-6-3-7-11-19)21(16-29)26(34)32-27/h2-11,14-15,17H,12-13H2,1H3,(H2,31,32,33,34)
InChIKeyIWYKAPWTWIJMQO-UHFFFAOYSA-N
MW544.41 g/mol
LogP5.15
Rot. Bonds9

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

2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572588) has the molecular formula C27H22BrN5O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572588
Molecular FormulaC27H22BrN5O3
Molecular Weight544.41 g/mol
Exact Mass543.09
IUPAC Name2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCCc1ccccc1
InChIInChI=1S/C27H22BrN5O3/c1-35-23-14-20(22(28)15-24(23)36-13-12-18-8-4-2-5-9-18)17-30-33-27-31-25(19-10-6-3-7-11-19)21(16-29)26(34)32-27/h2-11,14-15,17H,12-13H2,1H3,(H2,31,32,33,34)
InChIKeyIWYKAPWTWIJMQO-UHFFFAOYSA-N
XLogP5.15
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 55.15
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-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572579
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
2-[2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572498
propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 168572432
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572493
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572094
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[(2-bromo-4-fluoro-6-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571612
2-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573347

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572588) is 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCCc1ccccc1.
What is the InChIKey of 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is IWYKAPWTWIJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O3/c1-35-23-14-20(22(28)15-24(23)36-13-12-18-8-4-2-5-9-18)17-30-33-27-31-25(19-10-6-3-7-11-19)21(16-29)26(34)32-27/h2-11,14-15,17H,12-13H2,1H3,(H2,31,32,33,34).
What are the key properties of 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 544.41 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).