2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C22H22FN3OS — CID 51365063

IUPAC2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(SCC(=O)Nc2ccc(C(C)C)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C22H22FN3OS/c1-14(2)16-7-9-19(10-8-16)25-20(27)13-28-21-11-15(3)24-22(26-21)17-5-4-6-18(23)12-17/h4-12,14H,13H2,1-3H3,(H,25,27)
InChIKeyLSCUZTMIHIFORL-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.45
Rot. Bonds6

About 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 51365063) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID51365063
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(SCC(=O)Nc2ccc(C(C)C)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C22H22FN3OS/c1-14(2)16-7-9-19(10-8-16)25-20(27)13-28-21-11-15(3)24-22(26-21)17-5-4-6-18(23)12-17/h4-12,14H,13H2,1-3H3,(H,25,27)
InChIKeyLSCUZTMIHIFORL-UHFFFAOYSA-N
XLogP5.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365089
N-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365090
N-(5-chloro-2-methoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365108
N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide
CID 2141688
N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365031
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4559775
N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide
CID 50840630
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365163
2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 95921669
2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16824594
1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone
CID 95921658
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 51365063) is 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is Cc1cc(SCC(=O)Nc2ccc(C(C)C)cc2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is LSCUZTMIHIFORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-14(2)16-7-9-19(10-8-16)25-20(27)13-28-21-11-15(3)24-22(26-21)17-5-4-6-18(23)12-17/h4-12,14H,13H2,1-3H3,(H,25,27).
What are the key properties of 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 395.50 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 51365063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).