3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one

C26H29N3O3 — CID 134218441

IUPAC3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)cc(=O)n1CC1(O)CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C26H29N3O3/c1-20-27-23(22-10-6-3-7-11-22)18-25(31)29(20)19-26(32)14-16-28(17-15-26)24(30)13-12-21-8-4-2-5-9-21/h2-11,18,32H,12-17,19H2,1H3
InChIKeyDATHJLQNPJUDST-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.21
Rot. Bonds6

About 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one (PubChem CID 134218441) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one
PubChem CID134218441
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)cc(=O)n1CC1(O)CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C26H29N3O3/c1-20-27-23(22-10-6-3-7-11-22)18-25(31)29(20)19-26(32)14-16-28(17-15-26)24(30)13-12-21-8-4-2-5-9-21/h2-11,18,32H,12-17,19H2,1H3
InChIKeyDATHJLQNPJUDST-UHFFFAOYSA-N
XLogP3.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one (CID 134218441) is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one is Cc1nc(-c2ccccc2)cc(=O)n1CC1(O)CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one?
The InChIKey is DATHJLQNPJUDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-20-27-23(22-10-6-3-7-11-22)18-25(31)29(20)19-26(32)14-16-28(17-15-26)24(30)13-12-21-8-4-2-5-9-21/h2-11,18,32H,12-17,19H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one has a molecular weight of 431.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 134218441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).