3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one

C21H27N3O3 — CID 166555545

IUPAC3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(O)CCN(C(=O)CC(C)c3ccccc3)CC2)cn1
InChIInChI=1S/C21H27N3O3/c1-16(18-6-4-3-5-7-18)12-19(25)23-10-8-21(27,9-11-23)14-24-15-22-17(2)13-20(24)26/h3-7,13,15-16,27H,8-12,14H2,1-2H3
InChIKeyIIIGSWXSWKXUDS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.10
Rot. Bonds5

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 166555545) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
PubChem CID166555545
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(O)CCN(C(=O)CC(C)c3ccccc3)CC2)cn1
InChIInChI=1S/C21H27N3O3/c1-16(18-6-4-3-5-7-18)12-19(25)23-10-8-21(27,9-11-23)14-24-15-22-17(2)13-20(24)26/h3-7,13,15-16,27H,8-12,14H2,1-2H3
InChIKeyIIIGSWXSWKXUDS-UHFFFAOYSA-N
XLogP2.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one (CID 166555545) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC2(O)CCN(C(=O)CC(C)c3ccccc3)CC2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is IIIGSWXSWKXUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(18-6-4-3-5-7-18)12-19(25)23-10-8-21(27,9-11-23)14-24-15-22-17(2)13-20(24)26/h3-7,13,15-16,27H,8-12,14H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 369.47 g/mol, XLogP of 2.10, 5 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-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 166555545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).