2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol

C28H28N4O2 — CID 45166254

IUPAC2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O
InChIInChI=1S/C28H28N4O2/c1-34-25-11-5-9-23(27(25)33)19-32-16-6-10-22(18-32)26-24(20-7-3-2-4-8-20)17-30-28(31-26)21-12-14-29-15-13-21/h2-5,7-9,11-15,17,22,33H,6,10,16,18-19H2,1H3
InChIKeyKIPQVXSHESCJAB-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.30
Rot. Bonds6

About 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol

2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol (PubChem CID 45166254) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
PubChem CID45166254
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O
InChIInChI=1S/C28H28N4O2/c1-34-25-11-5-9-23(27(25)33)19-32-16-6-10-22(18-32)26-24(20-7-3-2-4-8-20)17-30-28(31-26)21-12-14-29-15-13-21/h2-5,7-9,11-15,17,22,33H,6,10,16,18-19H2,1H3
InChIKeyKIPQVXSHESCJAB-UHFFFAOYSA-N
XLogP5.30
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol (CID 45166254) is 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol is COc1cccc(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O.
What is the InChIKey of 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is KIPQVXSHESCJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-25-11-5-9-23(27(25)33)19-32-16-6-10-22(18-32)26-24(20-7-3-2-4-8-20)17-30-28(31-26)21-12-14-29-15-13-21/h2-5,7-9,11-15,17,22,33H,6,10,16,18-19H2,1H3.
What are the key properties of 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 452.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45166254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).