4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

C21H31F9N6O6 — CID 155559502

IUPAC4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CCN(CCN)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N6.3C2HF3O2/c1-15(2,3)12-18-14-17-6-4-13(19-14)21-10-8-20(7-5-16)9-11-21;3*3-2(4,5)1(6)7/h4,6H,5,7-12,16H2,1-3H3,(H,17,18,19);3*(H,6,7)
InChIKeyNGRWXXFBOCRBTD-UHFFFAOYSA-N
MW634.50 g/mol
LogP2.92
Rot. Bonds5

About 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155559502) has the molecular formula C21H31F9N6O6 and a molecular weight of 634.50 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155559502
Molecular FormulaC21H31F9N6O6
Molecular Weight634.50 g/mol
Exact Mass634.22
IUPAC Name4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CCN(CCN)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N6.3C2HF3O2/c1-15(2,3)12-18-14-17-6-4-13(19-14)21-10-8-20(7-5-16)9-11-21;3*3-2(4,5)1(6)7/h4,6H,5,7-12,16H2,1-3H3,(H,17,18,19);3*(H,6,7)
InChIKeyNGRWXXFBOCRBTD-UHFFFAOYSA-N
XLogP2.92
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.50
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 155559502) is 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(N2CCN(CCN)CC2)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-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NGRWXXFBOCRBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6.3C2HF3O2/c1-15(2,3)12-18-14-17-6-4-13(19-14)21-10-8-20(7-5-16)9-11-21;3*3-2(4,5)1(6)7/h4,6H,5,7-12,16H2,1-3H3,(H,17,18,19);3*(H,6,7).
What are the key properties of 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 634.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155559502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).