N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide

C12H20F3N5O2S — CID 122324769

IUPACN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)CCC(F)(F)F)n1
InChIInChI=1S/C12H20F3N5O2S/c1-3-16-10-8-9(2)19-11(20-10)17-5-6-18-23(21,22)7-4-12(13,14)15/h8,18H,3-7H2,1-2H3,(H2,16,17,19,20)
InChIKeyJYODEMUFJDHLNQ-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.50
Rot. Bonds9

About N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 122324769) has the molecular formula C12H20F3N5O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID122324769
Molecular FormulaC12H20F3N5O2S
Molecular Weight355.39 g/mol
Exact Mass355.13
IUPAC NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)CCC(F)(F)F)n1
InChIInChI=1S/C12H20F3N5O2S/c1-3-16-10-8-9(2)19-11(20-10)17-5-6-18-23(21,22)7-4-12(13,14)15/h8,18H,3-7H2,1-2H3,(H2,16,17,19,20)
InChIKeyJYODEMUFJDHLNQ-UHFFFAOYSA-N
XLogP1.50
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-ethyl-6-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
CID 80828673
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122324764
1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122325548
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075570
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122324772
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70703973
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]pyrrolidine-1-sulfonamide
CID 122325596
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075422
N-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 122324769) is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide is CCNc1cc(C)nc(NCCNS(=O)(=O)CCC(F)(F)F)n1.
What is the InChIKey of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is JYODEMUFJDHLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O2S/c1-3-16-10-8-9(2)19-11(20-10)17-5-6-18-23(21,22)7-4-12(13,14)15/h8,18H,3-7H2,1-2H3,(H2,16,17,19,20).
What are the key properties of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 355.39 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 122324769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).