5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide

C16H13Cl2N5O4 — CID 170571461

IUPAC5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
SMILESNC(=O)c1ncn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl
InChIInChI=1S/C16H13Cl2N5O4/c17-9-3-1-8(2-4-9)10(24)5-11-21-12(27-22-11)6-23-7-20-14(15(19)25)13(18)16(23)26/h1-4,7,10,24H,5-6H2,(H2,19,25)/t10-/m0/s1
InChIKeyLHKTYQDWMKEWDY-JTQLQIEISA-N
MW410.22 g/mol
LogP1.36
Rot. Bonds6

About 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide

5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide (PubChem CID 170571461) has the molecular formula C16H13Cl2N5O4 and a molecular weight of 410.22 g/mol. Its IUPAC name is 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
PubChem CID170571461
Molecular FormulaC16H13Cl2N5O4
Molecular Weight410.22 g/mol
Exact Mass409.03
IUPAC Name5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
SMILESNC(=O)c1ncn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl
InChIInChI=1S/C16H13Cl2N5O4/c17-9-3-1-8(2-4-9)10(24)5-11-21-12(27-22-11)6-23-7-20-14(15(19)25)13(18)16(23)26/h1-4,7,10,24H,5-6H2,(H2,19,25)/t10-/m0/s1
InChIKeyLHKTYQDWMKEWDY-JTQLQIEISA-N
XLogP1.36
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
(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
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-methylpyrimidin-4-one
CID 170422413
5-amino-2-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128836
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-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
CID 176733417
5-chloro-3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 170571458
1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752270
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide (CID 170571461) is 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide is NC(=O)c1ncn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is LHKTYQDWMKEWDY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13Cl2N5O4/c17-9-3-1-8(2-4-9)10(24)5-11-21-12(27-22-11)6-23-7-20-14(15(19)25)13(18)16(23)26/h1-4,7,10,24H,5-6H2,(H2,19,25)/t10-/m0/s1.
What are the key properties of 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide?
5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 410.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).