2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C15H14F3N3O2S — CID 136684677

IUPAC2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C15H14F3N3O2S/c1-7(2)10-5-11(22)21-15(20-10)24-6-12(23)19-9-4-3-8(16)13(17)14(9)18/h3-5,7H,6H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyIBEUJPREJYSNGQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.04
Rot. Bonds5

About 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 136684677) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID136684677
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C15H14F3N3O2S/c1-7(2)10-5-11(22)21-15(20-10)24-6-12(23)19-9-4-3-8(16)13(17)14(9)18/h3-5,7H,6H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyIBEUJPREJYSNGQ-UHFFFAOYSA-N
XLogP3.04
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684701
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 146025421
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
N-(4-methylphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135491368
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135849307
N-(2,1,3-benzothiadiazol-4-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 146025369
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684850
N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684363
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136684737
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135956095

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 136684677) is 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is CC(C)c1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is IBEUJPREJYSNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-7(2)10-5-11(22)21-15(20-10)24-6-12(23)19-9-4-3-8(16)13(17)14(9)18/h3-5,7H,6H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 357.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 136684677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).