3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid

C12H16F3N3O3 — CID 115973174

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid
SMILESCCCOc1cc(C)nc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-4-5-21-8-6-7(2)16-10(17-8)18-11(3,9(19)20)12(13,14)15/h6H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyUBRRAIASIYAXJC-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.39
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid (PubChem CID 115973174) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid
PubChem CID115973174
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid
SMILESCCCOc1cc(C)nc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-4-5-21-8-6-7(2)16-10(17-8)18-11(3,9(19)20)12(13,14)15/h6H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyUBRRAIASIYAXJC-UHFFFAOYSA-N
XLogP2.39
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid with MolForge

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Related Compounds

3-(2-Amino-6-methylpyrimidin-4-yl)oxy-2,2-dimethylpropan-1-ol
CID 122536305
3-(2-Amino-6-Methyl-Pyrimidin-4-Yl)oxypropan-1-Ol
CID 80866888
methyl (2S)-2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methylbutanoate
CID 851070
4-Methyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-2-amine
CID 3764410
4-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 839789
methyl (Z)-3-hydroxy-2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]prop-2-enoate
CID 17818250
4-Ethoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 19966718
2-Methylamino-4-(2,2,2-trifluorethoxy)-6-methylpyrimidine
CID 20189867
4-Methyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
CID 58257072
Ethanol;4-ethoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 67833415
Methyl 2-(2-isopropoxy-6-trifluoromethylpyrimidine-4-yloxymethyl)-3-hydroxyacrylate
CID 69631142
4-Methyl-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 122473474

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid (CID 115973174) is 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid is CCCOc1cc(C)nc(NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid?
The InChIKey is UBRRAIASIYAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-4-5-21-8-6-7(2)16-10(17-8)18-11(3,9(19)20)12(13,14)15/h6H,4-5H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 115973174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).