(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C11H16F3N3O2 — CID 75494902

IUPAC(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCc1nccc(N(CCC(F)(F)F)C[C@H](O)CO)n1
InChIInChI=1S/C11H16F3N3O2/c1-8-15-4-2-10(16-8)17(6-9(19)7-18)5-3-11(12,13)14/h2,4,9,18-19H,3,5-7H2,1H3/t9-/m0/s1
InChIKeyCAPXAOGWMYITAL-VIFPVBQESA-N
MW279.26 g/mol
LogP0.90
Rot. Bonds6

About (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 75494902) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID75494902
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCc1nccc(N(CCC(F)(F)F)C[C@H](O)CO)n1
InChIInChI=1S/C11H16F3N3O2/c1-8-15-4-2-10(16-8)17(6-9(19)7-18)5-3-11(12,13)14/h2,4,9,18-19H,3,5-7H2,1H3/t9-/m0/s1
InChIKeyCAPXAOGWMYITAL-VIFPVBQESA-N
XLogP0.90
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 75494902) is (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is Cc1nccc(N(CCC(F)(F)F)C[C@H](O)CO)n1.
What is the InChIKey of (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is CAPXAOGWMYITAL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-8-15-4-2-10(16-8)17(6-9(19)7-18)5-3-11(12,13)14/h2,4,9,18-19H,3,5-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 279.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 75494902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).