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

C21H20FN3O4S — CID 135447326

IUPACN-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O4S/c1-3-29-17-10-6-15(7-11-17)23-18(26)12-30-21-24-19(27)13(2)20(28)25(21)16-8-4-14(22)5-9-16/h4-11,27H,3,12H2,1-2H3,(H,23,26)
InChIKeyXSRHCMBLTJETMV-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.52
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135447326) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135447326
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O4S/c1-3-29-17-10-6-15(7-11-17)23-18(26)12-30-21-24-19(27)13(2)20(28)25(21)16-8-4-14(22)5-9-16/h4-11,27H,3,12H2,1-2H3,(H,23,26)
InChIKeyXSRHCMBLTJETMV-UHFFFAOYSA-N
XLogP3.52
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135410963
1-(4-Ethoxyphenyl)-3-[(5-ethyl-4,6-dihydroxy-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 2950349
2-{[5-butyl-1-(3,4-dimethylphenyl)-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135398989
2-{[4-hydroxy-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
3-(4-Methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone
CID 1241395
2-[(4-hydroxy-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
CID 1299166
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
3-(4-ethoxyphenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756751
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155116
2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2155300
2-((3-(4-Ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155337

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135447326) is N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XSRHCMBLTJETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-3-29-17-10-6-15(7-11-17)23-18(26)12-30-21-24-19(27)13(2)20(28)25(21)16-8-4-14(22)5-9-16/h4-11,27H,3,12H2,1-2H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 429.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135447326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).