2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate

C23H30N6O5 — CID 11662808

IUPAC2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate
SMILESCc1cccc(/C=N/Nc2nc(OCCOC(=O)N3CCOCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H30N6O5/c1-18-3-2-4-19(15-18)17-24-27-22-25-20(28-5-9-31-10-6-28)16-21(26-22)33-13-14-34-23(30)29-7-11-32-12-8-29/h2-4,15-17H,5-14H2,1H3,(H,25,26,27)/b24-17+
InChIKeyKLLMXEAWQGTXCE-JJIBRWJFSA-N
MW470.53 g/mol
LogP1.92
Rot. Bonds8

About 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate

2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate (PubChem CID 11662808) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate
PubChem CID11662808
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Name2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate
SMILESCc1cccc(/C=N/Nc2nc(OCCOC(=O)N3CCOCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H30N6O5/c1-18-3-2-4-19(15-18)17-24-27-22-25-20(28-5-9-31-10-6-28)16-21(26-22)33-13-14-34-23(30)29-7-11-32-12-8-29/h2-4,15-17H,5-14H2,1H3,(H,25,26,27)/b24-17+
InChIKeyKLLMXEAWQGTXCE-JJIBRWJFSA-N
XLogP1.92
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate?
The IUPAC name of 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate (CID 11662808) is 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate?
The canonical SMILES for 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate is Cc1cccc(/C=N/Nc2nc(OCCOC(=O)N3CCOCC3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate?
The InChIKey is KLLMXEAWQGTXCE-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-18-3-2-4-19(15-18)17-24-27-22-25-20(28-5-9-31-10-6-28)16-21(26-22)33-13-14-34-23(30)29-7-11-32-12-8-29/h2-4,15-17H,5-14H2,1H3,(H,25,26,27)/b24-17+.
What are the key properties of 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate?
2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate is sourced from PubChem (CID 11662808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).