4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one

C21H23N3O3S — CID 136766179

IUPAC4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(O)c(CN2CCCC(c3cc(=O)[nH]c(-c4cccs4)n3)C2)c1
InChIInChI=1S/C21H23N3O3S/c1-27-16-6-7-18(25)15(10-16)13-24-8-2-4-14(12-24)17-11-20(26)23-21(22-17)19-5-3-9-28-19/h3,5-7,9-11,14,25H,2,4,8,12-13H2,1H3,(H,22,23,26)
InChIKeyLCFXJQIZVQWLQQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.59
Rot. Bonds5

About 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one

4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 136766179) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID136766179
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(O)c(CN2CCCC(c3cc(=O)[nH]c(-c4cccs4)n3)C2)c1
InChIInChI=1S/C21H23N3O3S/c1-27-16-6-7-18(25)15(10-16)13-24-8-2-4-14(12-24)17-11-20(26)23-21(22-17)19-5-3-9-28-19/h3,5-7,9-11,14,25H,2,4,8,12-13H2,1H3,(H,22,23,26)
InChIKeyLCFXJQIZVQWLQQ-UHFFFAOYSA-N
XLogP3.59
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one
CID 136766199
4-(1-methylpiperidin-3-yl)-2-thiophen-2-yl-1H-pyrimidin-6-one
CID 135876465
2-pyridin-4-yl-4-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673491
4-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136765637
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
2-pyridin-3-yl-4-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673524
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213
4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765809
4-[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763705
4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673564
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one (CID 136766179) is 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one is COc1ccc(O)c(CN2CCCC(c3cc(=O)[nH]c(-c4cccs4)n3)C2)c1.
What is the InChIKey of 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is LCFXJQIZVQWLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-27-16-6-7-18(25)15(10-16)13-24-8-2-4-14(12-24)17-11-20(26)23-21(22-17)19-5-3-9-28-19/h3,5-7,9-11,14,25H,2,4,8,12-13H2,1H3,(H,22,23,26).
What are the key properties of 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 397.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-2-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136766179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).