2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid

C17H27F3N6O2 — CID 68682830

IUPAC2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2nc(N3CCN(C)CC3)ncc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N6.C2HF3O2/c1-12-3-5-20(6-4-12)14-13(16)11-17-15(18-14)21-9-7-19(2)8-10-21;3-2(4,5)1(6)7/h11-12H,3-10,16H2,1-2H3;(H,6,7)
InChIKeyPXMBBJWWJBVVRI-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.68
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid

2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 68682830) has the molecular formula C17H27F3N6O2 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID68682830
Molecular FormulaC17H27F3N6O2
Molecular Weight404.44 g/mol
Exact Mass404.21
IUPAC Name2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2nc(N3CCN(C)CC3)ncc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N6.C2HF3O2/c1-12-3-5-20(6-4-12)14-13(16)11-17-15(18-14)21-9-7-19(2)8-10-21;3-2(4,5)1(6)7/h11-12H,3-10,16H2,1-2H3;(H,6,7)
InChIKeyPXMBBJWWJBVVRI-UHFFFAOYSA-N
XLogP1.68
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid (CID 68682830) is 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid is CC1CCN(c2nc(N3CCN(C)CC3)ncc2N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PXMBBJWWJBVVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6.C2HF3O2/c1-12-3-5-20(6-4-12)14-13(16)11-17-15(18-14)21-9-7-19(2)8-10-21;3-2(4,5)1(6)7/h11-12H,3-10,16H2,1-2H3;(H,6,7).
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid?
2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 404.44 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68682830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).