2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C19H24F6N6O4 — CID 154888543

IUPAC2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nccn1C(C)CN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6.2C2HF3O2/c1-13(21-7-6-16-14(21)2)12-19-8-10-20(11-9-19)15-17-4-3-5-18-15;2*3-2(4,5)1(6)7/h3-7,13H,8-12H2,1-2H3;2*(H,6,7)
InChIKeyIBCKXRJKFSOMQU-UHFFFAOYSA-N
MW514.43 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888543) has the molecular formula C19H24F6N6O4 and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888543
Molecular FormulaC19H24F6N6O4
Molecular Weight514.43 g/mol
Exact Mass514.18
IUPAC Name2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nccn1C(C)CN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6.2C2HF3O2/c1-13(21-7-6-16-14(21)2)12-19-8-10-20(11-9-19)15-17-4-3-5-18-15;2*3-2(4,5)1(6)7/h3-7,13H,8-12H2,1-2H3;2*(H,6,7)
InChIKeyIBCKXRJKFSOMQU-UHFFFAOYSA-N
XLogP2.63
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

H4R partial agonist UR-DEBa176
CID 155513611
N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155516421
2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 155517879
4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155525278
N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539458
8-[(3-Methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742729
8-[(1-Methylimidazol-2-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742739
8-methyl-3-(pyrazol-1-ylmethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744623
4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127023671
1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139359844
2-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 170306091
2-Methyl-4-(3-methylpiperazin-1-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154888543) is 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cc1nccn1C(C)CN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IBCKXRJKFSOMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.2C2HF3O2/c1-13(21-7-6-16-14(21)2)12-19-8-10-20(11-9-19)15-17-4-3-5-18-15;2*3-2(4,5)1(6)7/h3-7,13H,8-12H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).