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

C22H30N4O4 — CID 134451488

IUPAC3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
SMILESCOCCNc1cc(=O)n(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)cn1
InChIInChI=1S/C22H30N4O4/c1-30-14-11-23-19-15-21(28)26(17-24-19)16-22(29)9-12-25(13-10-22)20(27)8-7-18-5-3-2-4-6-18/h2-6,15,17,23,29H,7-14,16H2,1H3
InChIKeyOXFSEEFNMYCTNU-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.29
Rot. Bonds9

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

3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one (PubChem CID 134451488) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
PubChem CID134451488
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
SMILESCOCCNc1cc(=O)n(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)cn1
InChIInChI=1S/C22H30N4O4/c1-30-14-11-23-19-15-21(28)26(17-24-19)16-22(29)9-12-25(13-10-22)20(27)8-7-18-5-3-2-4-6-18/h2-6,15,17,23,29H,7-14,16H2,1H3
InChIKeyOXFSEEFNMYCTNU-UHFFFAOYSA-N
XLogP1.29
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.29
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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Related Compounds

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
CID 139414734
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451393
6-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 167160618
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
CID 139414767
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-5-methyl-4-phenylpyridin-2-one
CID 146879743
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
CID 139414816
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
CID 134451212
6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 168993090

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one (CID 134451488) is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one is COCCNc1cc(=O)n(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
The InChIKey is OXFSEEFNMYCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-30-14-11-23-19-15-21(28)26(17-24-19)16-22(29)9-12-25(13-10-22)20(27)8-7-18-5-3-2-4-6-18/h2-6,15,17,23,29H,7-14,16H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one has a molecular weight of 414.51 g/mol, XLogP of 1.29, 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-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one is sourced from PubChem (CID 134451488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).