4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid

C13H19F3N4O3 — CID 172895417

IUPAC4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CN(c2cc(OC)ncn2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O.C2HF3O2/c1-3-9-7-15(5-4-12-9)10-6-11(16-2)14-8-13-10;3-2(4,5)1(6)7/h6,8-9,12H,3-5,7H2,1-2H3;(H,6,7)/t9-;/m0./s1
InChIKeyQXWWVJWXKKQCLN-FVGYRXGTSA-N
MW336.31 g/mol
LogP1.31
Rot. Bonds3

About 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid

4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 172895417) has the molecular formula C13H19F3N4O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid
PubChem CID172895417
Molecular FormulaC13H19F3N4O3
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Name4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CN(c2cc(OC)ncn2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O.C2HF3O2/c1-3-9-7-15(5-4-12-9)10-6-11(16-2)14-8-13-10;3-2(4,5)1(6)7/h6,8-9,12H,3-5,7H2,1-2H3;(H,6,7)/t9-;/m0./s1
InChIKeyQXWWVJWXKKQCLN-FVGYRXGTSA-N
XLogP1.31
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid (CID 172895417) is 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid is CC[C@H]1CN(c2cc(OC)ncn2)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is QXWWVJWXKKQCLN-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H18N4O.C2HF3O2/c1-3-9-7-15(5-4-12-9)10-6-11(16-2)14-8-13-10;3-2(4,5)1(6)7/h6,8-9,12H,3-5,7H2,1-2H3;(H,6,7)/t9-;/m0./s1.
What are the key properties of 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid?
4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 336.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).