[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate

C9H7ClF3N3O3S — CID 10019488

IUPAC[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
SMILESCSc1nc(Cl)cc(NCC(=O)OC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H7ClF3N3O3S/c1-20-8-15-4(10)2-5(16-8)14-3-6(17)19-7(18)9(11,12)13/h2H,3H2,1H3,(H,14,15,16)
InChIKeyHPKZFHPCJRSHGP-UHFFFAOYSA-N
MW329.69 g/mol
LogP1.90
Rot. Bonds4

About [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate

[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 10019488) has the molecular formula C9H7ClF3N3O3S and a molecular weight of 329.69 g/mol. Its IUPAC name is [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
PubChem CID10019488
Molecular FormulaC9H7ClF3N3O3S
Molecular Weight329.69 g/mol
Exact Mass328.98
IUPAC Name[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
SMILESCSc1nc(Cl)cc(NCC(=O)OC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H7ClF3N3O3S/c1-20-8-15-4(10)2-5(16-8)14-3-6(17)19-7(18)9(11,12)13/h2H,3H2,1H3,(H,14,15,16)
InChIKeyHPKZFHPCJRSHGP-UHFFFAOYSA-N
XLogP1.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate (CID 10019488) is [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate is CSc1nc(Cl)cc(NCC(=O)OC(=O)C(F)(F)F)n1.
What is the InChIKey of [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is HPKZFHPCJRSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O3S/c1-20-8-15-4(10)2-5(16-8)14-3-6(17)19-7(18)9(11,12)13/h2H,3H2,1H3,(H,14,15,16).
What are the key properties of [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 329.69 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10019488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).