2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine

C16H19F3N6 — CID 155385390

IUPAC2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6/c1-10-3-4-24(10)15-21-13(5-14(22-15)16(17,18)19)11-6-20-25(7-11)12-8-23(2)9-12/h5-7,10,12H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyAZDPSEDNWMOWHH-JTQLQIEISA-N
MW352.36 g/mol
LogP2.44
Rot. Bonds3

About 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine

2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 155385390) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID155385390
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6/c1-10-3-4-24(10)15-21-13(5-14(22-15)16(17,18)19)11-6-20-25(7-11)12-8-23(2)9-12/h5-7,10,12H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyAZDPSEDNWMOWHH-JTQLQIEISA-N
XLogP2.44
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine (CID 155385390) is 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine is C[C@H]1CCN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is AZDPSEDNWMOWHH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F3N6/c1-10-3-4-24(10)15-21-13(5-14(22-15)16(17,18)19)11-6-20-25(7-11)12-8-23(2)9-12/h5-7,10,12H,3-4,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine?
2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 352.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-4-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 155385390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).