methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate

C28H23N5O5 — CID 168571921

IUPACmethyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C28H23N5O5/c1-36-27(35)21-10-12-22(13-11-21)37-14-15-38-23-9-5-6-19(16-23)18-30-33-28-31-25(20-7-3-2-4-8-20)24(17-29)26(34)32-28/h2-13,16,18H,14-15H2,1H3,(H2,31,32,33,34)
InChIKeyMFXXXYRFBQRIAF-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.00
Rot. Bonds10

About methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate

methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate (PubChem CID 168571921) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
PubChem CID168571921
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Namemethyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C28H23N5O5/c1-36-27(35)21-10-12-22(13-11-21)37-14-15-38-23-9-5-6-19(16-23)18-30-33-28-31-25(20-7-3-2-4-8-20)24(17-29)26(34)32-28/h2-13,16,18H,14-15H2,1H3,(H2,31,32,33,34)
InChIKeyMFXXXYRFBQRIAF-UHFFFAOYSA-N
XLogP4.00
TPSA138.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate with MolForge

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Related Compounds

6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573573
ethyl 5-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]pentanoate
CID 168572676
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 168572904
6-oxo-4-phenyl-2-[2-[(3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573567
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 168572878
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate (CID 168571921) is methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOc2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate?
The InChIKey is MFXXXYRFBQRIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-36-27(35)21-10-12-22(13-11-21)37-14-15-38-23-9-5-6-19(16-23)18-30-33-28-31-25(20-7-3-2-4-8-20)24(17-29)26(34)32-28/h2-13,16,18H,14-15H2,1H3,(H2,31,32,33,34).
What are the key properties of methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate?
methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate has a molecular weight of 509.52 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate is sourced from PubChem (CID 168571921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).