N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C17H25F6N5O4 — CID 155539096

IUPACN-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)10-16-12-15-5-4-11(17-12)18-8-6-14-7-9-18;2*3-2(4,5)1(6)7/h4-5,14H,6-10H2,1-3H3,(H,15,16,17);2*(H,6,7)
InChIKeyWVOSDYJKDMKSJF-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.61
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155539096) has the molecular formula C17H25F6N5O4 and a molecular weight of 477.41 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155539096
Molecular FormulaC17H25F6N5O4
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC NameN-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)10-16-12-15-5-4-11(17-12)18-8-6-14-7-9-18;2*3-2(4,5)1(6)7/h4-5,14H,6-10H2,1-3H3,(H,15,16,17);2*(H,6,7)
InChIKeyWVOSDYJKDMKSJF-UHFFFAOYSA-N
XLogP2.61
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155539096) is N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WVOSDYJKDMKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)10-16-12-15-5-4-11(17-12)18-8-6-14-7-9-18;2*3-2(4,5)1(6)7/h4-5,14H,6-10H2,1-3H3,(H,15,16,17);2*(H,6,7).
What are the key properties of N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 477.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155539096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).