N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide

C21H20FN3O2S — CID 51365042

IUPACN-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H20FN3O2S/c1-3-27-18-9-7-17(8-10-18)24-19(26)13-28-20-11-14(2)23-21(25-20)15-5-4-6-16(22)12-15/h4-12H,3,13H2,1-2H3,(H,24,26)
InChIKeyOBKMITMBDNRYNX-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.72
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide

N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide (PubChem CID 51365042) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
PubChem CID51365042
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H20FN3O2S/c1-3-27-18-9-7-17(8-10-18)24-19(26)13-28-20-11-14(2)23-21(25-20)15-5-4-6-16(22)12-15/h4-12H,3,13H2,1-2H3,(H,24,26)
InChIKeyOBKMITMBDNRYNX-UHFFFAOYSA-N
XLogP4.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide (CID 51365042) is N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
The InChIKey is OBKMITMBDNRYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-3-27-18-9-7-17(8-10-18)24-19(26)13-28-20-11-14(2)23-21(25-20)15-5-4-6-16(22)12-15/h4-12H,3,13H2,1-2H3,(H,24,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide has a molecular weight of 397.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 51365042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).