2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

C20H17F2N3O2S — CID 17023321

IUPAC2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nccc(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F2N3O2S/c1-13-4-2-3-5-16(13)24-18(26)12-28-20-23-11-10-17(25-20)14-6-8-15(9-7-14)27-19(21)22/h2-11,19H,12H2,1H3,(H,24,26)
InChIKeyRYUOZPJWCQXHSG-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.78
Rot. Bonds7

About 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 17023321) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID17023321
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nccc(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F2N3O2S/c1-13-4-2-3-5-16(13)24-18(26)12-28-20-23-11-10-17(25-20)14-6-8-15(9-7-14)27-19(21)22/h2-11,19H,12H2,1H3,(H,24,26)
InChIKeyRYUOZPJWCQXHSG-UHFFFAOYSA-N
XLogP4.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 17023321) is 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nccc(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is RYUOZPJWCQXHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-13-4-2-3-5-16(13)24-18(26)12-28-20-23-11-10-17(25-20)14-6-8-15(9-7-14)27-19(21)22/h2-11,19H,12H2,1H3,(H,24,26).
What are the key properties of 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 401.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 17023321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).