2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol

C27H26N4O — CID 45250043

IUPAC2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C27H26N4O/c32-25-11-5-4-9-22(25)18-31-16-6-10-23(19-31)26-24(20-7-2-1-3-8-20)17-29-27(30-26)21-12-14-28-15-13-21/h1-5,7-9,11-15,17,23,32H,6,10,16,18-19H2
InChIKeyOTNDROOXNHSCHR-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.29
Rot. Bonds5

About 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol

2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol (PubChem CID 45250043) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
PubChem CID45250043
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C27H26N4O/c32-25-11-5-4-9-22(25)18-31-16-6-10-23(19-31)26-24(20-7-2-1-3-8-20)17-29-27(30-26)21-12-14-28-15-13-21/h1-5,7-9,11-15,17,23,32H,6,10,16,18-19H2
InChIKeyOTNDROOXNHSCHR-UHFFFAOYSA-N
XLogP5.29
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol (CID 45250043) is 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol is Oc1ccccc1CN1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.
What is the InChIKey of 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is OTNDROOXNHSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c32-25-11-5-4-9-22(25)18-31-16-6-10-23(19-31)26-24(20-7-2-1-3-8-20)17-29-27(30-26)21-12-14-28-15-13-21/h1-5,7-9,11-15,17,23,32H,6,10,16,18-19H2.
What are the key properties of 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 422.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45250043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).