ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate

C21H24N6O5 — CID 169021795

IUPACethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(C)c(Oc2ncc(O)c(C(C)C)n2)c(C)c1
InChIInChI=1S/C21H24N6O5/c1-6-31-21(30)25-19(29)15(9-22)27-26-14-7-12(4)18(13(5)8-14)32-20-23-10-16(28)17(24-20)11(2)3/h7-8,10-11,26,28H,6H2,1-5H3,(H,25,29,30)/b27-15+
InChIKeyLMUGZYPXIQEFAW-JFLMPSFJSA-N
MW440.46 g/mol
LogP3.28
Rot. Bonds7

About ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 169021795) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID169021795
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Nameethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(C)c(Oc2ncc(O)c(C(C)C)n2)c(C)c1
InChIInChI=1S/C21H24N6O5/c1-6-31-21(30)25-19(29)15(9-22)27-26-14-7-12(4)18(13(5)8-14)32-20-23-10-16(28)17(24-20)11(2)3/h7-8,10-11,26,28H,6H2,1-5H3,(H,25,29,30)/b27-15+
InChIKeyLMUGZYPXIQEFAW-JFLMPSFJSA-N
XLogP3.28
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 175787908
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CID 156644550
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 166698798
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293691
ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[[6-oxo-4-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 172950597
ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate
CID 143395618
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[2-[[3-bromo-5-chloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 175746824
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate (CID 169021795) is ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(C)c(Oc2ncc(O)c(C(C)C)n2)c(C)c1.
What is the InChIKey of ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is LMUGZYPXIQEFAW-JFLMPSFJSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-6-31-21(30)25-19(29)15(9-22)27-26-14-7-12(4)18(13(5)8-14)32-20-23-10-16(28)17(24-20)11(2)3/h7-8,10-11,26,28H,6H2,1-5H3,(H,25,29,30)/b27-15+.
What are the key properties of ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 440.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E)-2-cyano-2-[[4-(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 169021795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).