3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione

C17H16Cl2N4O4 — CID 169129278

IUPAC3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)c(Cl)c3)no2)c1=O
InChIInChI=1S/C17H16Cl2N4O4/c1-9-7-22(2)17(26)23(16(9)25)8-15-20-14(21-27-15)6-13(24)10-3-4-11(18)12(19)5-10/h3-5,7,13,24H,6,8H2,1-2H3/t13-/m0/s1
InChIKeyYABRSCVFPAZWTQ-ZDUSSCGKSA-N
MW411.25 g/mol
LogP1.87
Rot. Bonds5

About 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione

3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione (PubChem CID 169129278) has the molecular formula C17H16Cl2N4O4 and a molecular weight of 411.25 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
PubChem CID169129278
Molecular FormulaC17H16Cl2N4O4
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)c(Cl)c3)no2)c1=O
InChIInChI=1S/C17H16Cl2N4O4/c1-9-7-22(2)17(26)23(16(9)25)8-15-20-14(21-27-15)6-13(24)10-3-4-11(18)12(19)5-10/h3-5,7,13,24H,6,8H2,1-2H3/t13-/m0/s1
InChIKeyYABRSCVFPAZWTQ-ZDUSSCGKSA-N
XLogP1.87
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-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 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione (CID 169129278) is 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione is Cc1cn(C)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)c(Cl)c3)no2)c1=O.
What is the InChIKey of 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
The InChIKey is YABRSCVFPAZWTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4/c1-9-7-22(2)17(26)23(16(9)25)8-15-20-14(21-27-15)6-13(24)10-3-4-11(18)12(19)5-10/h3-5,7,13,24H,6,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione has a molecular weight of 411.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 169129278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).