2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol

C25H23N3O — CID 135887659

IUPAC2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol
SMILESOc1ccc(-c2ncccn2)cc1CNC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O/c29-24-13-12-21(25-26-14-7-15-27-25)17-22(24)18-28-23(20-10-5-2-6-11-20)16-19-8-3-1-4-9-19/h1-15,17,23,28-29H,16,18H2
InChIKeyNTXKWEDUOAUOQO-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.92
Rot. Bonds7

About 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol

2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol (PubChem CID 135887659) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol.

Molecular Properties

Compound Name2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol
PubChem CID135887659
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol
SMILESOc1ccc(-c2ncccn2)cc1CNC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O/c29-24-13-12-21(25-26-14-7-15-27-25)17-22(24)18-28-23(20-10-5-2-6-11-20)16-19-8-3-1-4-9-19/h1-15,17,23,28-29H,16,18H2
InChIKeyNTXKWEDUOAUOQO-UHFFFAOYSA-N
XLogP4.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol?
The IUPAC name of 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol (CID 135887659) is 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol.
What is the SMILES notation for 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol?
The canonical SMILES for 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol is Oc1ccc(-c2ncccn2)cc1CNC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol?
The InChIKey is NTXKWEDUOAUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c29-24-13-12-21(25-26-14-7-15-27-25)17-22(24)18-28-23(20-10-5-2-6-11-20)16-19-8-3-1-4-9-19/h1-15,17,23,28-29H,16,18H2.
What are the key properties of 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol?
2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol has a molecular weight of 381.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-diphenylethylamino)methyl]-4-pyrimidin-2-ylphenol is sourced from PubChem (CID 135887659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).