N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide

C21H20FN3O3S — CID 135402175

IUPACN-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccccc2F)c(C)c1
InChIInChI=1S/C21H20FN3O3S/c1-12-8-9-16(13(2)10-12)23-18(26)11-29-21-24-19(27)14(3)20(28)25(21)17-7-5-4-6-15(17)22/h4-10,27H,11H2,1-3H3,(H,23,26)
InChIKeyHMAIHYQAEQVFMP-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.73
Rot. Bonds5

About N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135402175) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135402175
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccccc2F)c(C)c1
InChIInChI=1S/C21H20FN3O3S/c1-12-8-9-16(13(2)10-12)23-18(26)11-29-21-24-19(27)14(3)20(28)25(21)17-7-5-4-6-15(17)22/h4-10,27H,11H2,1-3H3,(H,23,26)
InChIKeyHMAIHYQAEQVFMP-UHFFFAOYSA-N
XLogP3.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135402175) is N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccccc2F)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is HMAIHYQAEQVFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-12-8-9-16(13(2)10-12)23-18(26)11-29-21-24-19(27)14(3)20(28)25(21)17-7-5-4-6-15(17)22/h4-10,27H,11H2,1-3H3,(H,23,26).
What are the key properties of N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 413.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135402175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).