2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide

C13H12F3N3O3S — CID 163520813

IUPAC2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide
SMILESNC(=O)CN1C(c2ccccc2OC(F)(F)F)=CC(=O)NC1S
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)22-9-4-2-1-3-7(9)8-5-11(21)18-12(23)19(8)6-10(17)20/h1-5,12,23H,6H2,(H2,17,20)(H,18,21)
InChIKeyDKQGLOOCDQWYIW-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.06
Rot. Bonds4

About 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide

2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide (PubChem CID 163520813) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide
PubChem CID163520813
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide
SMILESNC(=O)CN1C(c2ccccc2OC(F)(F)F)=CC(=O)NC1S
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)22-9-4-2-1-3-7(9)8-5-11(21)18-12(23)19(8)6-10(17)20/h1-5,12,23H,6H2,(H2,17,20)(H,18,21)
InChIKeyDKQGLOOCDQWYIW-UHFFFAOYSA-N
XLogP1.06
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide?
The IUPAC name of 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide (CID 163520813) is 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide.
What is the SMILES notation for 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide?
The canonical SMILES for 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide is NC(=O)CN1C(c2ccccc2OC(F)(F)F)=CC(=O)NC1S.
What is the InChIKey of 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide?
The InChIKey is DKQGLOOCDQWYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c14-13(15,16)22-9-4-2-1-3-7(9)8-5-11(21)18-12(23)19(8)6-10(17)20/h1-5,12,23H,6H2,(H2,17,20)(H,18,21).
What are the key properties of 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide?
2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide has a molecular weight of 347.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-2-sulfanyl-4-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrimidin-3-yl]acetamide is sourced from PubChem (CID 163520813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).