2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C14H10ClF3N4O2S — CID 11486117

IUPAC2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(Cl)c(C=O)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H10ClF3N4O2S/c15-11-9(5-23)12(22-13(19)21-11)25-6-10(24)20-8-3-1-2-7(4-8)14(16,17)18/h1-5H,6H2,(H,20,24)(H2,19,21,22)
InChIKeyLRMVFPSICRIEPF-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.27
Rot. Bonds5

About 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11486117) has the molecular formula C14H10ClF3N4O2S and a molecular weight of 390.77 g/mol. Its IUPAC name is 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID11486117
Molecular FormulaC14H10ClF3N4O2S
Molecular Weight390.77 g/mol
Exact Mass390.02
IUPAC Name2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(Cl)c(C=O)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H10ClF3N4O2S/c15-11-9(5-23)12(22-13(19)21-11)25-6-10(24)20-8-3-1-2-7(4-8)14(16,17)18/h1-5H,6H2,(H,20,24)(H2,19,21,22)
InChIKeyLRMVFPSICRIEPF-UHFFFAOYSA-N
XLogP3.27
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane
CID 143041864
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24793625
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
CID 143041871
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
2-quinolin-2-ylsulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278675
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5123778
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523
2-[(1-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4530212

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 11486117) is 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is Nc1nc(Cl)c(C=O)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LRMVFPSICRIEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O2S/c15-11-9(5-23)12(22-13(19)21-11)25-6-10(24)20-8-3-1-2-7(4-8)14(16,17)18/h1-5H,6H2,(H,20,24)(H2,19,21,22).
What are the key properties of 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 390.77 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11486117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).