2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C20H30F3N7O3 — CID 154888359

IUPAC2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1nc(N(C)C)nc(N2CCCC(Cn3cc(CCO)nn3)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N7O.C2HF3O2/c1-13-14(2)19-18(23(3)4)20-17(13)24-8-5-6-15(10-24)11-25-12-16(7-9-26)21-22-25;3-2(4,5)1(6)7/h12,15,26H,5-11H2,1-4H3;(H,6,7)
InChIKeyXPPXHNNCWLVFRV-UHFFFAOYSA-N
MW473.50 g/mol
LogP1.84
Rot. Bonds6

About 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154888359) has the molecular formula C20H30F3N7O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154888359
Molecular FormulaC20H30F3N7O3
Molecular Weight473.50 g/mol
Exact Mass473.24
IUPAC Name2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1nc(N(C)C)nc(N2CCCC(Cn3cc(CCO)nn3)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N7O.C2HF3O2/c1-13-14(2)19-18(23(3)4)20-17(13)24-8-5-6-15(10-24)11-25-12-16(7-9-26)21-22-25;3-2(4,5)1(6)7/h12,15,26H,5-11H2,1-4H3;(H,6,7)
InChIKeyXPPXHNNCWLVFRV-UHFFFAOYSA-N
XLogP1.84
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[(3R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876693
2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876694
2-[1-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45177165
1-({1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 56711836
1-[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154887279
1-[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887432
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
2-[1-[[1-(2-Methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154889264
4-[4-[[4-(Methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154890665
2-[1-[1-[4-(Methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890957
2-[1-[1-[6-(4-Methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154891316
[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154891449

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154888359) is 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1nc(N(C)C)nc(N2CCCC(Cn3cc(CCO)nn3)C2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is XPPXHNNCWLVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O.C2HF3O2/c1-13-14(2)19-18(23(3)4)20-17(13)24-8-5-6-15(10-24)11-25-12-16(7-9-26)21-22-25;3-2(4,5)1(6)7/h12,15,26H,5-11H2,1-4H3;(H,6,7).
What are the key properties of 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 473.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).