3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one

C23H32N4O4 — CID 139414734

IUPAC3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
SMILESCOCCNc1cc(=O)n(CC2(O)CCN(C(=O)CC(C)c3ccccc3)CC2)cn1
InChIInChI=1S/C23H32N4O4/c1-18(19-6-4-3-5-7-19)14-21(28)26-11-8-23(30,9-12-26)16-27-17-25-20(15-22(27)29)24-10-13-31-2/h3-7,15,17-18,24,30H,8-14,16H2,1-2H3
InChIKeyQVPMLWJGHXDRIZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.85
Rot. Bonds9

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one (PubChem CID 139414734) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
PubChem CID139414734
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
SMILESCOCCNc1cc(=O)n(CC2(O)CCN(C(=O)CC(C)c3ccccc3)CC2)cn1
InChIInChI=1S/C23H32N4O4/c1-18(19-6-4-3-5-7-19)14-21(28)26-11-8-23(30,9-12-26)16-27-17-25-20(15-22(27)29)24-10-13-31-2/h3-7,15,17-18,24,30H,8-14,16H2,1-2H3
InChIKeyQVPMLWJGHXDRIZ-UHFFFAOYSA-N
XLogP1.85
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one (CID 139414734) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one is COCCNc1cc(=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-(2-methoxyethylamino)pyrimidin-4-one?
The InChIKey is QVPMLWJGHXDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-18(19-6-4-3-5-7-19)14-21(28)26-11-8-23(30,9-12-26)16-27-17-25-20(15-22(27)29)24-10-13-31-2/h3-7,15,17-18,24,30H,8-14,16H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one has a molecular weight of 428.53 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one is sourced from PubChem (CID 139414734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).