5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one

C16H14Cl2N4O3 — CID 170422413

IUPAC5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Cl)c(=O)n1Cc1nc(C[C@H](O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H14Cl2N4O3/c1-9-19-7-12(18)16(24)22(9)8-15-20-14(21-25-15)6-13(23)10-2-4-11(17)5-3-10/h2-5,7,13,23H,6,8H2,1H3/t13-/m0/s1
InChIKeyLODXGLGRHGDQQC-ZDUSSCGKSA-N
MW381.22 g/mol
LogP2.57
Rot. Bonds5

About 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one

5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one (PubChem CID 170422413) has the molecular formula C16H14Cl2N4O3 and a molecular weight of 381.22 g/mol. Its IUPAC name is 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one
PubChem CID170422413
Molecular FormulaC16H14Cl2N4O3
Molecular Weight381.22 g/mol
Exact Mass380.04
IUPAC Name5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Cl)c(=O)n1Cc1nc(C[C@H](O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H14Cl2N4O3/c1-9-19-7-12(18)16(24)22(9)8-15-20-14(21-25-15)6-13(23)10-2-4-11(17)5-3-10/h2-5,7,13,23H,6,8H2,1H3/t13-/m0/s1
InChIKeyLODXGLGRHGDQQC-ZDUSSCGKSA-N
XLogP2.57
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-3-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 176872231
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile
CID 169129251
5-amino-2-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128836
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 170097962
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222
2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
CID 170090745
5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
CID 166011867
3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
CID 169129278
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
CID 176733417
5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
CID 170571461
(2R)-2-[5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridazin-4-yl]propanamide
CID 170090798
4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one
CID 169128808

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one (CID 170422413) is 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one is Cc1ncc(Cl)c(=O)n1Cc1nc(C[C@H](O)c2ccc(Cl)cc2)no1.
What is the InChIKey of 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one?
The InChIKey is LODXGLGRHGDQQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14Cl2N4O3/c1-9-19-7-12(18)16(24)22(9)8-15-20-14(21-25-15)6-13(23)10-2-4-11(17)5-3-10/h2-5,7,13,23H,6,8H2,1H3/t13-/m0/s1.
What are the key properties of 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one?
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one has a molecular weight of 381.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 170422413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).