2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol

C23H19N3O2 — CID 20981131

IUPAC2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol
SMILESNc1c(-c2ccc(OCc3ccccc3O)cc2)cccc1-c1ccncn1
InChIInChI=1S/C23H19N3O2/c24-23-19(5-3-6-20(23)21-12-13-25-15-26-21)16-8-10-18(11-9-16)28-14-17-4-1-2-7-22(17)27/h1-13,15,27H,14,24H2
InChIKeyQLYFIOMRZNCCMW-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.68
Rot. Bonds5

About 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol

2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol (PubChem CID 20981131) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol
PubChem CID20981131
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol
SMILESNc1c(-c2ccc(OCc3ccccc3O)cc2)cccc1-c1ccncn1
InChIInChI=1S/C23H19N3O2/c24-23-19(5-3-6-20(23)21-12-13-25-15-26-21)16-8-10-18(11-9-16)28-14-17-4-1-2-7-22(17)27/h1-13,15,27H,14,24H2
InChIKeyQLYFIOMRZNCCMW-UHFFFAOYSA-N
XLogP4.68
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol?
The IUPAC name of 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol (CID 20981131) is 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol.
What is the SMILES notation for 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol?
The canonical SMILES for 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol is Nc1c(-c2ccc(OCc3ccccc3O)cc2)cccc1-c1ccncn1.
What is the InChIKey of 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol?
The InChIKey is QLYFIOMRZNCCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c24-23-19(5-3-6-20(23)21-12-13-25-15-26-21)16-8-10-18(11-9-16)28-14-17-4-1-2-7-22(17)27/h1-13,15,27H,14,24H2.
What are the key properties of 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol?
2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol has a molecular weight of 369.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-3-pyrimidin-4-ylphenyl)phenoxy]methyl]phenol is sourced from PubChem (CID 20981131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).