5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C12H17F3N4O2 — CID 170306063

IUPAC5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cncnc1N1CCN[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4.C2HF3O2/c1-8-5-11-7-13-10(8)14-4-3-12-9(2)6-14;3-2(4,5)1(6)7/h5,7,9,12H,3-4,6H2,1-2H3;(H,6,7)/t9-;/m0./s1
InChIKeyVFKWEAXKVNXBAF-FVGYRXGTSA-N
MW306.29 g/mol
LogP1.22
Rot. Bonds1

About 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 170306063) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID170306063
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cncnc1N1CCN[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4.C2HF3O2/c1-8-5-11-7-13-10(8)14-4-3-12-9(2)6-14;3-2(4,5)1(6)7/h5,7,9,12H,3-4,6H2,1-2H3;(H,6,7)/t9-;/m0./s1
InChIKeyVFKWEAXKVNXBAF-FVGYRXGTSA-N
XLogP1.22
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 170306063) is 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is Cc1cncnc1N1CCN[C@@H](C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is VFKWEAXKVNXBAF-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H16N4.C2HF3O2/c1-8-5-11-7-13-10(8)14-4-3-12-9(2)6-14;3-2(4,5)1(6)7/h5,7,9,12H,3-4,6H2,1-2H3;(H,6,7)/t9-;/m0./s1.
What are the key properties of 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 306.29 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170306063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).