2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

C16H21F3N6 — CID 56897246

IUPAC2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCCn1cc(CN2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)cn1
InChIInChI=1S/C16H21F3N6/c1-3-25-11-13(9-20-25)10-23-4-6-24(7-5-23)15-21-12(2)8-14(22-15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBKCGXIPUQJURSW-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 56897246) has the molecular formula C16H21F3N6 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID56897246
Molecular FormulaC16H21F3N6
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC Name2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCCn1cc(CN2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)cn1
InChIInChI=1S/C16H21F3N6/c1-3-25-11-13(9-20-25)10-23-4-6-24(7-5-23)15-21-12(2)8-14(22-15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBKCGXIPUQJURSW-UHFFFAOYSA-N
XLogP2.34
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine (CID 56897246) is 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine is CCn1cc(CN2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)cn1.
What is the InChIKey of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is BKCGXIPUQJURSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6/c1-3-25-11-13(9-20-25)10-23-4-6-24(7-5-23)15-21-12(2)8-14(22-15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 354.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 56897246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).