N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C19H29F6N5O4 — CID 155539458

About N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155539458) has the molecular formula C19H29F6N5O4 and a molecular weight of 511.48 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155539458
• Molecular Formula: C19H29F6N5O4
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1
• InChI: InChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)11-17-14-16-8-6-13(18-14)20-9-7-12(10-20)19(4)5;2*3-2(4,5)1(6)7/h6,8,12H,7,9-11H2,1-5H3,(H,16,17,18);2*(H,6,7)/t12-;;/m1../s1/i4T3
• InChIKey: YLADWDQDWRZBRE-TVHZOBGGSA-N
• XLogP: 3.34
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155539458) is N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.

What is the InChIKey of N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YLADWDQDWRZBRE-TVHZOBGGSA-N. The full InChI is InChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)11-17-14-16-8-6-13(18-14)20-9-7-12(10-20)19(4)5;2*3-2(4,5)1(6)7/h6,8,12H,7,9-11H2,1-5H3,(H,16,17,18);2*(H,6,7)/t12-;;/m1../s1/i4T3;;.

What are the key properties of N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 511.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155539458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).