2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid

C15H15F3N4O2 — CID 122064874

IUPAC2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(CN(C)c1cc(C(F)(F)F)nc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C15H15F3N4O2/c1-9(14(23)24)8-22(2)12-6-11(15(16,17)18)20-13(21-12)10-4-3-5-19-7-10/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyXXEPGDRTKAXFPY-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.71
Rot. Bonds5

About 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid

2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 122064874) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID122064874
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(CN(C)c1cc(C(F)(F)F)nc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C15H15F3N4O2/c1-9(14(23)24)8-22(2)12-6-11(15(16,17)18)20-13(21-12)10-4-3-5-19-7-10/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyXXEPGDRTKAXFPY-UHFFFAOYSA-N
XLogP2.71
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[methyl-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064930
3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 122064846
N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 71854378
2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064954
N,2-dimethyl-3-[methyl-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanamide
CID 106918664
methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 133350083
1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048560
N-butyl-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 59340680
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064988
N-(3,5-dimethoxyphenyl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 21304988
3-[carboxymethyl(pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 82325449
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid (CID 122064874) is 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid is CC(CN(C)c1cc(C(F)(F)F)nc(-c2cccnc2)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is XXEPGDRTKAXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9(14(23)24)8-22(2)12-6-11(15(16,17)18)20-13(21-12)10-4-3-5-19-7-10/h3-7,9H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid?
2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 340.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 122064874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).