5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C20H25N3O4 — CID 56739614

IUPAC5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)c1=O
InChIInChI=1S/C20H25N3O4/c1-20(27)8-9-23(13-16(20)10-14-6-4-3-5-7-14)17(24)11-15-12-21-19(26)22(2)18(15)25/h3-7,12,16,27H,8-11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
InChIKeyXTVRWRDPRKMCCW-OXJNMPFZSA-N
MW371.44 g/mol
LogP0.46
Rot. Bonds4

About 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 56739614) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID56739614
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)c1=O
InChIInChI=1S/C20H25N3O4/c1-20(27)8-9-23(13-16(20)10-14-6-4-3-5-7-14)17(24)11-15-12-21-19(26)22(2)18(15)25/h3-7,12,16,27H,8-11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
InChIKeyXTVRWRDPRKMCCW-OXJNMPFZSA-N
XLogP0.46
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione 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 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 56739614) is 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)c1=O.
What is the InChIKey of 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is XTVRWRDPRKMCCW-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(27)8-9-23(13-16(20)10-14-6-4-3-5-7-14)17(24)11-15-12-21-19(26)22(2)18(15)25/h3-7,12,16,27H,8-11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1.
What are the key properties of 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56739614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).