N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide

C9H9ClF3N3OS — CID 131994283

IUPACN-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCSc1ncc(NC(=O)C(F)(F)F)c(Cl)n1
InChIInChI=1S/C9H9ClF3N3OS/c1-2-3-18-8-14-4-5(6(10)16-8)15-7(17)9(11,12)13/h4H,2-3H2,1H3,(H,15,17)
InChIKeyUJBNQBPLPFPKFE-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.13
Rot. Bonds4

About N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide

N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 131994283) has the molecular formula C9H9ClF3N3OS and a molecular weight of 299.71 g/mol. Its IUPAC name is N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
PubChem CID131994283
Molecular FormulaC9H9ClF3N3OS
Molecular Weight299.71 g/mol
Exact Mass299.01
IUPAC NameN-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCSc1ncc(NC(=O)C(F)(F)F)c(Cl)n1
InChIInChI=1S/C9H9ClF3N3OS/c1-2-3-18-8-14-4-5(6(10)16-8)15-7(17)9(11,12)13/h4H,2-3H2,1H3,(H,15,17)
InChIKeyUJBNQBPLPFPKFE-UHFFFAOYSA-N
XLogP3.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide (CID 131994283) is N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide is CCCSc1ncc(NC(=O)C(F)(F)F)c(Cl)n1.
What is the InChIKey of N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is UJBNQBPLPFPKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3OS/c1-2-3-18-8-14-4-5(6(10)16-8)15-7(17)9(11,12)13/h4H,2-3H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 299.71 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 131994283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).