2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone

C13H11N3O3S — CID 91436255

IUPAC2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone
SMILES[2H]c1cnc(SC)nc1C([2H])(N=O)C(=O)c1cccc(O)c1
InChIInChI=1S/C13H11N3O3S/c1-20-13-14-6-5-10(15-13)11(16-19)12(18)8-3-2-4-9(17)7-8/h2-7,11,17H,1H3/i5D,11D
InChIKeyXCDVEICNMOCKFY-OKBLGLKRSA-N
MW291.33 g/mol
LogP2.59
Rot. Bonds5

About 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone

2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone (PubChem CID 91436255) has the molecular formula C13H11N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone.

Molecular Properties

Compound Name2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone
PubChem CID91436255
Molecular FormulaC13H11N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone
SMILES[2H]c1cnc(SC)nc1C([2H])(N=O)C(=O)c1cccc(O)c1
InChIInChI=1S/C13H11N3O3S/c1-20-13-14-6-5-10(15-13)11(16-19)12(18)8-3-2-4-9(17)7-8/h2-7,11,17H,1H3/i5D,11D
InChIKeyXCDVEICNMOCKFY-OKBLGLKRSA-N
XLogP2.59
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone?
The IUPAC name of 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone (CID 91436255) is 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone.
What is the SMILES notation for 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone?
The canonical SMILES for 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone is [2H]c1cnc(SC)nc1C([2H])(N=O)C(=O)c1cccc(O)c1.
What is the InChIKey of 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone?
The InChIKey is XCDVEICNMOCKFY-OKBLGLKRSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-20-13-14-6-5-10(15-13)11(16-19)12(18)8-3-2-4-9(17)7-8/h2-7,11,17H,1H3/i5D,11D.
What are the key properties of 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone?
2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone has a molecular weight of 291.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-(5-deuterio-2-methylsulfanylpyrimidin-4-yl)-1-(3-hydroxyphenyl)-2-nitrosoethanone is sourced from PubChem (CID 91436255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).