4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)

C14H14F9N3O6 — CID 157131032

IUPAC4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nccc(C2CNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3.3C2HF3O2/c1-6-10-3-2-8(11-6)7-4-9-5-7;3*3-2(4,5)1(6)7/h2-3,7,9H,4-5H2,1H3;3*(H,6,7)
InChIKeyAJBOUVMGPGKISQ-UHFFFAOYSA-N
MW491.26 g/mol
LogP2.37
Rot. Bonds1

About 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)

4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157131032) has the molecular formula C14H14F9N3O6 and a molecular weight of 491.26 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID157131032
Molecular FormulaC14H14F9N3O6
Molecular Weight491.26 g/mol
Exact Mass491.07
IUPAC Name4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nccc(C2CNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3.3C2HF3O2/c1-6-10-3-2-8(11-6)7-4-9-5-7;3*3-2(4,5)1(6)7/h2-3,7,9H,4-5H2,1H3;3*(H,6,7)
InChIKeyAJBOUVMGPGKISQ-UHFFFAOYSA-N
XLogP2.37
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.26
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid) (CID 157131032) is 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid) is Cc1nccc(C2CNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is AJBOUVMGPGKISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3.3C2HF3O2/c1-6-10-3-2-8(11-6)7-4-9-5-7;3*3-2(4,5)1(6)7/h2-3,7,9H,4-5H2,1H3;3*(H,6,7).
What are the key properties of 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)?
4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 491.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157131032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).