N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide

C12H13F3N4OS — CID 71968847

IUPACN-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide
SMILESCc1nc(C)c(C#N)c(SCCCNC(=O)C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4OS/c1-7-9(6-16)10(19-8(2)18-7)21-5-3-4-17-11(20)12(13,14)15/h3-5H2,1-2H3,(H,17,20)
InChIKeyGIOLUYOJNKLOIZ-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.13
Rot. Bonds5

About N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide

N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 71968847) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide
PubChem CID71968847
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC NameN-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide
SMILESCc1nc(C)c(C#N)c(SCCCNC(=O)C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4OS/c1-7-9(6-16)10(19-8(2)18-7)21-5-3-4-17-11(20)12(13,14)15/h3-5H2,1-2H3,(H,17,20)
InChIKeyGIOLUYOJNKLOIZ-UHFFFAOYSA-N
XLogP2.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide (CID 71968847) is N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide is Cc1nc(C)c(C#N)c(SCCCNC(=O)C(F)(F)F)n1.
What is the InChIKey of N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is GIOLUYOJNKLOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-7-9(6-16)10(19-8(2)18-7)21-5-3-4-17-11(20)12(13,14)15/h3-5H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 318.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71968847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).