propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

C25H24BrN5O5 — CID 168572432

IUPACpropan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C25H24BrN5O5/c1-4-34-20-10-17(19(26)11-21(20)35-14-22(32)36-15(2)3)13-28-31-25-29-23(16-8-6-5-7-9-16)18(12-27)24(33)30-25/h5-11,13,15H,4,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyMKFHLMSLQGMOSD-UHFFFAOYSA-N
MW554.40 g/mol
LogP4.25
Rot. Bonds10

About propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 168572432) has the molecular formula C25H24BrN5O5 and a molecular weight of 554.40 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID168572432
Molecular FormulaC25H24BrN5O5
Molecular Weight554.40 g/mol
Exact Mass553.10
IUPAC Namepropan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C25H24BrN5O5/c1-4-34-20-10-17(19(26)11-21(20)35-14-22(32)36-15(2)3)13-28-31-25-29-23(16-8-6-5-7-9-16)18(12-27)24(33)30-25/h5-11,13,15H,4,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyMKFHLMSLQGMOSD-UHFFFAOYSA-N
XLogP4.25
TPSA138.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572498
2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572579
2-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573347
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572489
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 168572612
2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 168573281
2-[2-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573559
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571743

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (CID 168572432) is propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is MKFHLMSLQGMOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O5/c1-4-34-20-10-17(19(26)11-21(20)35-14-22(32)36-15(2)3)13-28-31-25-29-23(16-8-6-5-7-9-16)18(12-27)24(33)30-25/h5-11,13,15H,4,14H2,1-3H3,(H2,29,30,31,33).
What are the key properties of propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 554.40 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 168572432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).