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

C13H17F3N6O2S — CID 122291013

IUPAC3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide
SMILESCc1nccn1-c1cc(NCCNS(=O)(=O)CCC(F)(F)F)ncn1
InChIInChI=1S/C13H17F3N6O2S/c1-10-17-5-6-22(10)12-8-11(19-9-20-12)18-3-4-21-25(23,24)7-2-13(14,15)16/h5-6,8-9,21H,2-4,7H2,1H3,(H,18,19,20)
InChIKeySCGZXJMPGLGKTE-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.25
Rot. Bonds8

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

3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide (PubChem CID 122291013) has the molecular formula C13H17F3N6O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide
PubChem CID122291013
Molecular FormulaC13H17F3N6O2S
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide
SMILESCc1nccn1-c1cc(NCCNS(=O)(=O)CCC(F)(F)F)ncn1
InChIInChI=1S/C13H17F3N6O2S/c1-10-17-5-6-22(10)12-8-11(19-9-20-12)18-3-4-21-25(23,24)7-2-13(14,15)16/h5-6,8-9,21H,2-4,7H2,1H3,(H,18,19,20)
InChIKeySCGZXJMPGLGKTE-UHFFFAOYSA-N
XLogP1.25
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.25
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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Related Compounds

1-Ethyl-3-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134138382
1-Ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea
CID 134151972
1-Ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134156062
4-(1H-imidazol-1-yl)-2-methyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 56700168
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
CID 72887542
2-methyl-4-[N,N-dimethylsulfamoyl-piperazino]-pyrimidine
CID 19883994
N~4~-methyl-N~2~-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-2,4-diamine
CID 50950229
1-[2-[2-[(4-Amino-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186925
N-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine
CID 69387530
2-fluoro-6-imidazol-1-yl-N-methylpyrimidin-4-amine
CID 142074653
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 17434766
1-[2-[3-[2-(Methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70463507

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide (CID 122291013) is 3,3,3-trifluoro-N-[2-[[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-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide is Cc1nccn1-c1cc(NCCNS(=O)(=O)CCC(F)(F)F)ncn1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
The InChIKey is SCGZXJMPGLGKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O2S/c1-10-17-5-6-22(10)12-8-11(19-9-20-12)18-3-4-21-25(23,24)7-2-13(14,15)16/h5-6,8-9,21H,2-4,7H2,1H3,(H,18,19,20).
What are the key properties of 3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide has a molecular weight of 378.38 g/mol, XLogP of 1.25, 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-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 122291013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).