3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide

C14H19F3N6O2S — CID 122291269

IUPAC3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2ccnc2C)n1
InChIInChI=1S/C14H19F3N6O2S/c1-10-21-12(9-13(22-10)23-7-6-18-11(23)2)19-4-5-20-26(24,25)8-3-14(15,16)17/h6-7,9,20H,3-5,8H2,1-2H3,(H,19,21,22)
InChIKeyRLODXOQAULUOME-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.56
Rot. Bonds8

About 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide (PubChem CID 122291269) has the molecular formula C14H19F3N6O2S and a molecular weight of 392.41 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide
PubChem CID122291269
Molecular FormulaC14H19F3N6O2S
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2ccnc2C)n1
InChIInChI=1S/C14H19F3N6O2S/c1-10-21-12(9-13(22-10)23-7-6-18-11(23)2)19-4-5-20-26(24,25)8-3-14(15,16)17/h6-7,9,20H,3-5,8H2,1-2H3,(H,19,21,22)
InChIKeyRLODXOQAULUOME-UHFFFAOYSA-N
XLogP1.56
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide (CID 122291269) is 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide is Cc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2ccnc2C)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
The InChIKey is RLODXOQAULUOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O2S/c1-10-21-12(9-13(22-10)23-7-6-18-11(23)2)19-4-5-20-26(24,25)8-3-14(15,16)17/h6-7,9,20H,3-5,8H2,1-2H3,(H,19,21,22).
What are the key properties of 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide has a molecular weight of 392.41 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 122291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).