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

C28H28N4O — CID 90058291

IUPAC2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESCc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccccc3O)CC2)c1
InChIInChI=1S/C28H28N4O/c1-20-5-4-7-23(17-20)25-18-30-28(22-9-13-29-14-10-22)31-27(25)21-11-15-32(16-12-21)19-24-6-2-3-8-26(24)33/h2-10,13-14,17-18,21,33H,11-12,15-16,19H2,1H3
InChIKeyHWQIYUMHWKXECI-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.60
Rot. Bonds5

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

2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (PubChem CID 90058291) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
PubChem CID90058291
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESCc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccccc3O)CC2)c1
InChIInChI=1S/C28H28N4O/c1-20-5-4-7-23(17-20)25-18-30-28(22-9-13-29-14-10-22)31-27(25)21-11-15-32(16-12-21)19-24-6-2-3-8-26(24)33/h2-10,13-14,17-18,21,33H,11-12,15-16,19H2,1H3
InChIKeyHWQIYUMHWKXECI-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-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (CID 90058291) is 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccccc3O)CC2)c1.
What is the InChIKey of 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is HWQIYUMHWKXECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-20-5-4-7-23(17-20)25-18-30-28(22-9-13-29-14-10-22)31-27(25)21-11-15-32(16-12-21)19-24-6-2-3-8-26(24)33/h2-10,13-14,17-18,21,33H,11-12,15-16,19H2,1H3.
What are the key properties of 2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
2-[[4-[5-(3-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-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 90058291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).