4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)

C17H18F6N6O5 — CID 154924352

IUPAC4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCN(c3cnccn3)CC2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N6O.2C2HF3O2/c1-20-13-8-11(16-10-17-13)18-4-6-19(7-5-18)12-9-14-2-3-15-12;2*3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3;2*(H,6,7)
InChIKeyNPLJQYOCAHESSV-UHFFFAOYSA-N
MW500.36 g/mol
LogP1.87
Rot. Bonds3

About 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)

4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924352) has the molecular formula C17H18F6N6O5 and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924352
Molecular FormulaC17H18F6N6O5
Molecular Weight500.36 g/mol
Exact Mass500.12
IUPAC Name4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCN(c3cnccn3)CC2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N6O.2C2HF3O2/c1-20-13-8-11(16-10-17-13)18-4-6-19(7-5-18)12-9-14-2-3-15-12;2*3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3;2*(H,6,7)
InChIKeyNPLJQYOCAHESSV-UHFFFAOYSA-N
XLogP1.87
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(5-Fluoropyrimidin-4-yl)piperazin-1-yl]-6-methoxypyrimidine
CID 154583091
1-[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155828613
4-(6-Methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831789
N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155862929
4-Methoxy-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 126469840
4-Methoxy-2-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine
CID 17455578
4-Methoxy-6-[4-(2-pyrazinyl)-1-piperazinyl]pyrimidine bis(trifluoroacetate)
CID 39760899
1-[4-(4-Methoxypyrimidin-2-yl)piperazin-1-yl]-2-[methyl(pyrazin-2-yl)amino]ethanone
CID 56798166
2-Methoxy-6-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]pyrazine
CID 132477518
3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylpyrazin-2-amine
CID 133475816
4-Methoxy-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 146074342
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 154575537

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154924352) is 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCN(c3cnccn3)CC2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NPLJQYOCAHESSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O.2C2HF3O2/c1-20-13-8-11(16-10-17-13)18-4-6-19(7-5-18)12-9-14-2-3-15-12;2*3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3;2*(H,6,7).
What are the key properties of 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)?
4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).