2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C13H19F3N4 — CID 138019297

IUPAC2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCCN1[C@H](C)CN(c2nccc(C(F)(F)F)n2)C[C@@H]1C
InChIInChI=1S/C13H19F3N4/c1-4-20-9(2)7-19(8-10(20)3)12-17-6-5-11(18-12)13(14,15)16/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+
InChIKeyVHXSBKGHTIVFCX-AOOOYVTPSA-N
MW288.32 g/mol
LogP2.41
Rot. Bonds2

About 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 138019297) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID138019297
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCCN1[C@H](C)CN(c2nccc(C(F)(F)F)n2)C[C@@H]1C
InChIInChI=1S/C13H19F3N4/c1-4-20-9(2)7-19(8-10(20)3)12-17-6-5-11(18-12)13(14,15)16/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+
InChIKeyVHXSBKGHTIVFCX-AOOOYVTPSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 138019297) is 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is CCN1[C@H](C)CN(c2nccc(C(F)(F)F)n2)C[C@@H]1C.
What is the InChIKey of 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is VHXSBKGHTIVFCX-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19F3N4/c1-4-20-9(2)7-19(8-10(20)3)12-17-6-5-11(18-12)13(14,15)16/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+.
What are the key properties of 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 288.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 138019297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).