(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol

C22H28N6O5 — CID 135401554

IUPAC(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OC/C2=N/Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C22H28N6O5/c29-16-1-2-17-18(15-33-19(17)13-16)25-26-20-14-21(28-6-10-31-11-7-28)24-22(23-20)32-12-5-27-3-8-30-9-4-27/h1-2,13-14,29H,3-12,15H2,(H,23,24,26)/b25-18-
InChIKeyXRUXCTNNKVLFKS-BWAHOGKJSA-N
MW456.50 g/mol
LogP0.94
Rot. Bonds7

About (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol

(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol (PubChem CID 135401554) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol.

Molecular Properties

Compound Name(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol
PubChem CID135401554
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OC/C2=N/Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C22H28N6O5/c29-16-1-2-17-18(15-33-19(17)13-16)25-26-20-14-21(28-6-10-31-11-7-28)24-22(23-20)32-12-5-27-3-8-30-9-4-27/h1-2,13-14,29H,3-12,15H2,(H,23,24,26)/b25-18-
InChIKeyXRUXCTNNKVLFKS-BWAHOGKJSA-N
XLogP0.94
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(5E)-5-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-1-ol
CID 58085757
N-[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 73203161
N-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-6-piperidin-1-ylpyrimidin-4-amine
CID 143450308
N-[(E)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 58085758
N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 76663245
(5E)-5-[[6-(dipropylamino)-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-ol
CID 136638391
1-(2H-chromen-4-yl)-2-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazine
CID 91071322
ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine
CID 143341665
[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]methanamine
CID 58531807
(1E)-1-[[6-(dipropylamino)-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-2,3-dihydroinden-4-ol;ethane
CID 143341593
1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 59258726
ethane;6-N-[(Z)-(3-methyl-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143333390

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol?
The IUPAC name of (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol (CID 135401554) is (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol.
What is the SMILES notation for (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol?
The canonical SMILES for (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol is Oc1ccc2c(c1)OC/C2=N/Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1.
What is the InChIKey of (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol?
The InChIKey is XRUXCTNNKVLFKS-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H28N6O5/c29-16-1-2-17-18(15-33-19(17)13-16)25-26-20-14-21(28-6-10-31-11-7-28)24-22(23-20)32-12-5-27-3-8-30-9-4-27/h1-2,13-14,29H,3-12,15H2,(H,23,24,26)/b25-18-.
What are the key properties of (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol?
(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol has a molecular weight of 456.50 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol is sourced from PubChem (CID 135401554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).