(2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

C15H21F3N4O2 — CID 51096964

IUPAC(2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESCc1nccc(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)n1
InChIInChI=1S/C15H21F3N4O2/c1-12-19-4-3-13(20-12)14(23)22-8-6-21(7-9-22)5-2-10-24-11-15(16,17)18/h3-4H,2,5-11H2,1H3
InChIKeyKUGMVLYOBAPCBG-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.51
Rot. Bonds6

About (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

(2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (PubChem CID 51096964) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
PubChem CID51096964
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name(2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESCc1nccc(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)n1
InChIInChI=1S/C15H21F3N4O2/c1-12-19-4-3-13(20-12)14(23)22-8-6-21(7-9-22)5-2-10-24-11-15(16,17)18/h3-4H,2,5-11H2,1H3
InChIKeyKUGMVLYOBAPCBG-UHFFFAOYSA-N
XLogP1.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The IUPAC name of (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (CID 51096964) is (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is Cc1nccc(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)n1.
What is the InChIKey of (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The InChIKey is KUGMVLYOBAPCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-12-19-4-3-13(20-12)14(23)22-8-6-21(7-9-22)5-2-10-24-11-15(16,17)18/h3-4H,2,5-11H2,1H3.
What are the key properties of (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
(2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone has a molecular weight of 346.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrimidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 51096964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).