2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide

C21H19F2N3O2S — CID 4773830

IUPAC2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)c(C)c1
InChIInChI=1S/C21H19F2N3O2S/c1-13-6-7-17(14(2)10-13)25-19(27)12-29-21-24-9-8-18(26-21)15-4-3-5-16(11-15)28-20(22)23/h3-11,20H,12H2,1-2H3,(H,25,27)
InChIKeyLGDKZNMTIRDLCW-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.09
Rot. Bonds7

About 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide

2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide (PubChem CID 4773830) has the molecular formula C21H19F2N3O2S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
PubChem CID4773830
Molecular FormulaC21H19F2N3O2S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)c(C)c1
InChIInChI=1S/C21H19F2N3O2S/c1-13-6-7-17(14(2)10-13)25-19(27)12-29-21-24-9-8-18(26-21)15-4-3-5-16(11-15)28-20(22)23/h3-11,20H,12H2,1-2H3,(H,25,27)
InChIKeyLGDKZNMTIRDLCW-UHFFFAOYSA-N
XLogP5.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide (CID 4773830) is 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)c(C)c1.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is LGDKZNMTIRDLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S/c1-13-6-7-17(14(2)10-13)25-19(27)12-29-21-24-9-8-18(26-21)15-4-3-5-16(11-15)28-20(22)23/h3-11,20H,12H2,1-2H3,(H,25,27).
What are the key properties of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 415.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4773830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).