propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate

C12H16F3N3O2 — CID 125131329

IUPACpropan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N(C)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-7(2)20-10(19)8(3)18(4)11-16-6-5-9(17-11)12(13,14)15/h5-8H,1-4H3/t8-/m0/s1
InChIKeyJWLQVIUKZQLVTB-QMMMGPOBSA-N
MW291.27 g/mol
LogP2.27
Rot. Bonds4

About propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate

propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate (PubChem CID 125131329) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate
PubChem CID125131329
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namepropan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N(C)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-7(2)20-10(19)8(3)18(4)11-16-6-5-9(17-11)12(13,14)15/h5-8H,1-4H3/t8-/m0/s1
InChIKeyJWLQVIUKZQLVTB-QMMMGPOBSA-N
XLogP2.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-methylpyrimidine-2-carboxylate
CID 45082032
N-[(4-ethylmorpholin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 53592753
Methyl 4-(difluoromethyl)pyrimidine-2-carboxylate
CID 89602732
Methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
CID 11579342
4-[4-(Trifluoromethyl)pyrimidin-2-yl]morpholine
CID 2809218
2-[2-Methoxyethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 53587475
1-Methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 56708327
2,6-Dimethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 119103561
methyl (2R,6R)-6-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine-2-carboxylate
CID 121537358
2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 164630287
2-Propan-2-yloxy-4-(trifluoromethyl)pyrimidine
CID 17818253
1,1-Dimethylethyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-imidazolidinecarboxylate
CID 67103411

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate (CID 125131329) is propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)N(C)c1nccc(C(F)(F)F)n1.
What is the InChIKey of propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate?
The InChIKey is JWLQVIUKZQLVTB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7(2)20-10(19)8(3)18(4)11-16-6-5-9(17-11)12(13,14)15/h5-8H,1-4H3/t8-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate?
propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate is sourced from PubChem (CID 125131329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).