2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine

C13H14F3N5 — CID 169449373

IUPAC2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5/c1-8-3-4-21(8)12-18-10(9-6-17-20(2)7-9)5-11(19-12)13(14,15)16/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyVZDFHAQFHYWUJH-QMMMGPOBSA-N
MW297.28 g/mol
LogP2.49
Rot. Bonds2

About 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine

2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 169449373) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID169449373
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5/c1-8-3-4-21(8)12-18-10(9-6-17-20(2)7-9)5-11(19-12)13(14,15)16/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyVZDFHAQFHYWUJH-QMMMGPOBSA-N
XLogP2.49
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine (CID 169449373) is 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine is C[C@H]1CCN1c1nc(-c2cnn(C)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is VZDFHAQFHYWUJH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-8-3-4-21(8)12-18-10(9-6-17-20(2)7-9)5-11(19-12)13(14,15)16/h5-8H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 297.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 169449373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).