ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine

C33H44FN7O2 — CID 143470926

About ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine

ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine (PubChem CID 143470926) has the molecular formula C33H44FN7O2 and a molecular weight of 589.76 g/mol. Its IUPAC name is ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine
• PubChem CID: 143470926
• Molecular Formula: C33H44FN7O2
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.35
• IUPAC Name: ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine
• SMILES: CCN(C)CC.CCOCC.CCc1nc(/C=N/Nc2ncc(F)cn2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
• InChI: InChI=1S/C24H21FN6O.C5H13N.C4H10O/c1-2-22-23(11-10-20(30-22)15-28-31-24-26-13-18(25)14-27-24)29-19-8-6-16(7-9-19)17-4-3-5-21(32)12-17;1-4-6(3)5-2;1-3-5-4-2/h3-15,29,32H,2H2,1H3,(H,26,27,31);4-5H2,1-3H3;3-4H2,1-2H3/b28-15+
• InChIKey: MRDGQSUIPKPXRC-XWVUSUPHSA-N
• XLogP: 7.14
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine?

The IUPAC name of ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine (CID 143470926) is ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine.

What is the SMILES notation for ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine?

The canonical SMILES for ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine is CCN(C)CC.CCOCC.CCc1nc(/C=N/Nc2ncc(F)cn2)ccc1Nc1ccc(-c2cccc(O)c2)cc1.

What is the InChIKey of ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine?

The InChIKey is MRDGQSUIPKPXRC-XWVUSUPHSA-N. The full InChI is InChI=1S/C24H21FN6O.C5H13N.C4H10O/c1-2-22-23(11-10-20(30-22)15-28-31-24-26-13-18(25)14-27-24)29-19-8-6-16(7-9-19)17-4-3-5-21(32)12-17;1-4-6(3)5-2;1-3-5-4-2/h3-15,29,32H,2H2,1H3,(H,26,27,31);4-5H2,1-3H3;3-4H2,1-2H3/b28-15+;;.

What are the key properties of ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine?

ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine has a molecular weight of 589.76 g/mol, XLogP of 7.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxyethane;3-[4-[[2-ethyl-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-ethyl-N-methylethanamine is sourced from PubChem (CID 143470926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).