5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione

C21H27F3N4O3 — CID 70202161

IUPAC5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(N2CCN(CCCn3c(=O)[nH]cc(C)c3=O)CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C21H27F3N4O3/c1-15-4-5-17(18(12-15)31-14-21(22,23)24)27-10-8-26(9-11-27)6-3-7-28-19(29)16(2)13-25-20(28)30/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,25,30)
InChIKeyCPEQNQWMYFNMTR-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.31
Rot. Bonds7

About 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione

5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione (PubChem CID 70202161) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
PubChem CID70202161
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(N2CCN(CCCn3c(=O)[nH]cc(C)c3=O)CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C21H27F3N4O3/c1-15-4-5-17(18(12-15)31-14-21(22,23)24)27-10-8-26(9-11-27)6-3-7-28-19(29)16(2)13-25-20(28)30/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,25,30)
InChIKeyCPEQNQWMYFNMTR-UHFFFAOYSA-N
XLogP2.31
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione (CID 70202161) is 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione is Cc1ccc(N2CCN(CCCn3c(=O)[nH]cc(C)c3=O)CC2)c(OCC(F)(F)F)c1.
What is the InChIKey of 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CPEQNQWMYFNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-15-4-5-17(18(12-15)31-14-21(22,23)24)27-10-8-26(9-11-27)6-3-7-28-19(29)16(2)13-25-20(28)30/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,25,30).
What are the key properties of 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione?
5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione has a molecular weight of 440.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70202161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).