N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C21H21N3O3S — CID 135478228

IUPACN-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)cc1=O
InChIInChI=1S/C21H21N3O3S/c1-13-7-4-5-10-16(13)24-19(27)11-17(25)23-21(24)28-12-18(26)22-20-14(2)8-6-9-15(20)3/h4-11,25H,12H2,1-3H3,(H,22,26)
InChIKeyKGSXLCFPFUHMLB-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.59
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135478228) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135478228
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)cc1=O
InChIInChI=1S/C21H21N3O3S/c1-13-7-4-5-10-16(13)24-19(27)11-17(25)23-21(24)28-12-18(26)22-20-14(2)8-6-9-15(20)3/h4-11,25H,12H2,1-3H3,(H,22,26)
InChIKeyKGSXLCFPFUHMLB-UHFFFAOYSA-N
XLogP3.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135478228) is N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)cc1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KGSXLCFPFUHMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-7-4-5-10-16(13)24-19(27)11-17(25)23-21(24)28-12-18(26)22-20-14(2)8-6-9-15(20)3/h4-11,25H,12H2,1-3H3,(H,22,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135478228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).