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

C22H22FN3O3S — CID 135447350

IUPACN-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H22FN3O3S/c1-4-17-20(28)25-22(26(21(17)29)16-10-8-15(23)9-11-16)30-12-18(27)24-19-13(2)6-5-7-14(19)3/h5-11,28H,4,12H2,1-3H3,(H,24,27)
InChIKeyJZAJJPWKGIMRHD-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.99
Rot. Bonds6

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

N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135447350) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135447350
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC NameN-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H22FN3O3S/c1-4-17-20(28)25-22(26(21(17)29)16-10-8-15(23)9-11-16)30-12-18(27)24-19-13(2)6-5-7-14(19)3/h5-11,28H,4,12H2,1-3H3,(H,24,27)
InChIKeyJZAJJPWKGIMRHD-UHFFFAOYSA-N
XLogP3.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.99
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-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135447350) is N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide is CCc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JZAJJPWKGIMRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-4-17-20(28)25-22(26(21(17)29)16-10-8-15(23)9-11-16)30-12-18(27)24-19-13(2)6-5-7-14(19)3/h5-11,28H,4,12H2,1-3H3,(H,24,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 427.50 g/mol, XLogP of 3.99, 6 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-[5-ethyl-1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135447350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).