3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

C27H30N8O2 — CID 146370542

About 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 146370542) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 146370542
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: Cc1cc(NCCNCCO)nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)n1
• InChI: InChI=1S/C27H30N8O2/c1-19-15-26(29-12-11-28-13-14-36)34-27(32-19)35-31-18-23-9-10-24(17-30-23)33-22-7-5-20(6-8-22)21-3-2-4-25(37)16-21/h2-10,15-18,28,33,36-37H,11-14H2,1H3,(H2,29,32,34,35)/b31-18+
• InChIKey: ZCONXCHYNRMRKV-FDAWAROLSA-N
• XLogP: 3.74
• TPSA: 139.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 146370542) is 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

What is the SMILES notation for 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is Cc1cc(NCCNCCO)nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)n1.

What is the InChIKey of 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The InChIKey is ZCONXCHYNRMRKV-FDAWAROLSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-19-15-26(29-12-11-28-13-14-36)34-27(32-19)35-31-18-23-9-10-24(17-30-23)33-22-7-5-20(6-8-22)21-3-2-4-25(37)16-21/h2-10,15-18,28,33,36-37H,11-14H2,1H3,(H2,29,32,34,35)/b31-18+.

What are the key properties of 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 498.59 g/mol, XLogP of 3.74, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[(E)-[[4-[2-(2-hydroxyethylamino)ethylamino]-6-methylpyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 146370542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).