N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide

C9H14F3N5O2S — CID 114564127

IUPACN-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCNc1nc(NCCNS(C)(=O)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N5O2S/c1-13-8-16-6(9(10,11)12)5-7(17-8)14-3-4-15-20(2,18)19/h5,15H,3-4H2,1-2H3,(H2,13,14,16,17)
InChIKeyIZVXBSPJUBARAQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.50
Rot. Bonds6

About N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide

N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 114564127) has the molecular formula C9H14F3N5O2S and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID114564127
Molecular FormulaC9H14F3N5O2S
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC NameN-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCNc1nc(NCCNS(C)(=O)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N5O2S/c1-13-8-16-6(9(10,11)12)5-7(17-8)14-3-4-15-20(2,18)19/h5,15H,3-4H2,1-2H3,(H2,13,14,16,17)
InChIKeyIZVXBSPJUBARAQ-UHFFFAOYSA-N
XLogP0.50
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.50
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

N-[2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114562262
N-methyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonamide
CID 106343260
4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565969
N-[3-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332206
2-N-methyl-4-N-(3-methylsulfinylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565868
N-tert-butyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 114565571
N-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 106770814
4-N-[3-(diethylamino)propyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563903
2-N-methyl-4-N-(2-piperidin-1-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564539
2-N-methyl-6-(trifluoromethyl)-4-N-(2,3,3-trimethylbutyl)pyrimidine-2,4-diamine
CID 114565666
2-methyl-1-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114565294
2-N-methyl-4-N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563917

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 114564127) is N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide is CNc1nc(NCCNS(C)(=O)=O)cc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is IZVXBSPJUBARAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O2S/c1-13-8-16-6(9(10,11)12)5-7(17-8)14-3-4-15-20(2,18)19/h5,15H,3-4H2,1-2H3,(H2,13,14,16,17).
What are the key properties of N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 313.31 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 114564127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).