[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C18H23F3N6O2 — CID 86905474

IUPAC[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCOc1cc(C)nc(N2CCN(C(=O)c3cnn(CC)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H23F3N6O2/c1-4-27-15(18(19,20)21)13(11-22-27)16(28)25-6-8-26(9-7-25)17-23-12(3)10-14(24-17)29-5-2/h10-11H,4-9H2,1-3H3
InChIKeyZVMOPIYTASRHKZ-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.38
Rot. Bonds5

About [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 86905474) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID86905474
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCOc1cc(C)nc(N2CCN(C(=O)c3cnn(CC)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H23F3N6O2/c1-4-27-15(18(19,20)21)13(11-22-27)16(28)25-6-8-26(9-7-25)17-23-12(3)10-14(24-17)29-5-2/h10-11H,4-9H2,1-3H3
InChIKeyZVMOPIYTASRHKZ-UHFFFAOYSA-N
XLogP2.38
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone 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 [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 86905474) is [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CCOc1cc(C)nc(N2CCN(C(=O)c3cnn(CC)c3C(F)(F)F)CC2)n1.
What is the InChIKey of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is ZVMOPIYTASRHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-4-27-15(18(19,20)21)13(11-22-27)16(28)25-6-8-26(9-7-25)17-23-12(3)10-14(24-17)29-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 412.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 86905474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).