5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile

C16H11Cl2N5O4 — CID 169129251

IUPAC5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1[nH]c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl
InChIInChI=1S/C16H11Cl2N5O4/c17-9-3-1-8(2-4-9)11(24)5-12-21-13(27-22-12)7-23-15(25)14(18)10(6-19)20-16(23)26/h1-4,11,24H,5,7H2,(H,20,26)/t11-/m0/s1
InChIKeyVGVZCOYXQLCCIG-NSHDSACASA-N
MW408.20 g/mol
LogP1.42
Rot. Bonds5

About 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile

5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile (PubChem CID 169129251) has the molecular formula C16H11Cl2N5O4 and a molecular weight of 408.20 g/mol. Its IUPAC name is 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile
PubChem CID169129251
Molecular FormulaC16H11Cl2N5O4
Molecular Weight408.20 g/mol
Exact Mass407.02
IUPAC Name5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1[nH]c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl
InChIInChI=1S/C16H11Cl2N5O4/c17-9-3-1-8(2-4-9)11(24)5-12-21-13(27-22-12)7-23-15(25)14(18)10(6-19)20-16(23)26/h1-4,11,24H,5,7H2,(H,20,26)/t11-/m0/s1
InChIKeyVGVZCOYXQLCCIG-NSHDSACASA-N
XLogP1.42
TPSA137.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile with MolForge

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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]-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 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) is 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile is N#Cc1[nH]c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is VGVZCOYXQLCCIG-NSHDSACASA-N. The full InChI is InChI=1S/C16H11Cl2N5O4/c17-9-3-1-8(2-4-9)11(24)5-12-21-13(27-22-12)7-23-15(25)14(18)10(6-19)20-16(23)26/h1-4,11,24H,5,7H2,(H,20,26)/t11-/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]-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 408.20 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2,4-dioxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 169129251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).