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

C28H28N4O — CID 45166660

IUPAC2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccccc2O)C1
InChIInChI=1S/C28H28N4O/c1-20-7-2-4-10-24(20)25-17-30-28(21-12-14-29-15-13-21)31-27(25)23-9-6-16-32(19-23)18-22-8-3-5-11-26(22)33/h2-5,7-8,10-15,17,23,33H,6,9,16,18-19H2,1H3
InChIKeySWVVBFNORMPBJE-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.60
Rot. Bonds5

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

2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (PubChem CID 45166660) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
PubChem CID45166660
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccccc2O)C1
InChIInChI=1S/C28H28N4O/c1-20-7-2-4-10-24(20)25-17-30-28(21-12-14-29-15-13-21)31-27(25)23-9-6-16-32(19-23)18-22-8-3-5-11-26(22)33/h2-5,7-8,10-15,17,23,33H,6,9,16,18-19H2,1H3
InChIKeySWVVBFNORMPBJE-UHFFFAOYSA-N
XLogP5.60
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.60
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-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (CID 45166660) is 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is Cc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccccc2O)C1.
What is the InChIKey of 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is SWVVBFNORMPBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-20-7-2-4-10-24(20)25-17-30-28(21-12-14-29-15-13-21)31-27(25)23-9-6-16-32(19-23)18-22-8-3-5-11-26(22)33/h2-5,7-8,10-15,17,23,33H,6,9,16,18-19H2,1H3.
What are the key properties of 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 436.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45166660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).