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

C13H13F9N4O6 — CID 71298675

IUPAC4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESNc1nccc(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/C7H10N4.3C2HF3O2/c8-7-10-2-1-6(11-7)5-3-9-4-5;3*3-2(4,5)1(6)7/h1-2,5,9H,3-4H2,(H2,8,10,11);3*(H,6,7)
InChIKeyTZZFRENXVUBVOH-UHFFFAOYSA-N
MW492.25 g/mol
LogP1.65
Rot. Bonds1

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

4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 71298675) has the molecular formula C13H13F9N4O6 and a molecular weight of 492.25 g/mol. Its IUPAC name is 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID71298675
Molecular FormulaC13H13F9N4O6
Molecular Weight492.25 g/mol
Exact Mass492.07
IUPAC Name4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESNc1nccc(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/C7H10N4.3C2HF3O2/c8-7-10-2-1-6(11-7)5-3-9-4-5;3*3-2(4,5)1(6)7/h1-2,5,9H,3-4H2,(H2,8,10,11);3*(H,6,7)
InChIKeyTZZFRENXVUBVOH-UHFFFAOYSA-N
XLogP1.65
TPSA175.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.25
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 71298675) is 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is Nc1nccc(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)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is TZZFRENXVUBVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4.3C2HF3O2/c8-7-10-2-1-6(11-7)5-3-9-4-5;3*3-2(4,5)1(6)7/h1-2,5,9H,3-4H2,(H2,8,10,11);3*(H,6,7).
What are the key properties of 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 492.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71298675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).