3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide

C20H26N6O4 — CID 11395875

IUPAC3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
SMILESCC(C)(O)COc1nc(/C=N/Nc2cccc(C(N)=O)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H26N6O4/c1-20(2,28)13-30-19-23-16(11-17(24-19)26-6-8-29-9-7-26)12-22-25-15-5-3-4-14(10-15)18(21)27/h3-5,10-12,25,28H,6-9,13H2,1-2H3,(H2,21,27)/b22-12+
InChIKeyMIKCDRZGSUJSBN-WSDLNYQXSA-N
MW414.47 g/mol
LogP1.01
Rot. Bonds8

About 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide

3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide (PubChem CID 11395875) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide.

Molecular Properties

Compound Name3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
PubChem CID11395875
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
SMILESCC(C)(O)COc1nc(/C=N/Nc2cccc(C(N)=O)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H26N6O4/c1-20(2,28)13-30-19-23-16(11-17(24-19)26-6-8-29-9-7-26)12-22-25-15-5-3-4-14(10-15)18(21)27/h3-5,10-12,25,28H,6-9,13H2,1-2H3,(H2,21,27)/b22-12+
InChIKeyMIKCDRZGSUJSBN-WSDLNYQXSA-N
XLogP1.01
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide?
The IUPAC name of 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide (CID 11395875) is 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide.
What is the SMILES notation for 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide?
The canonical SMILES for 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide is CC(C)(O)COc1nc(/C=N/Nc2cccc(C(N)=O)c2)cc(N2CCOCC2)n1.
What is the InChIKey of 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide?
The InChIKey is MIKCDRZGSUJSBN-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-20(2,28)13-30-19-23-16(11-17(24-19)26-6-8-29-9-7-26)12-22-25-15-5-3-4-14(10-15)18(21)27/h3-5,10-12,25,28H,6-9,13H2,1-2H3,(H2,21,27)/b22-12+.
What are the key properties of 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide?
3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide is sourced from PubChem (CID 11395875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).