1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione

C20H25F3N4O3 — CID 19012156

IUPAC1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCOc3ccc(C(F)(F)F)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H25F3N4O3/c1-24-17(14-18(28)25(2)19(24)29)27-11-9-26(10-12-27)8-3-13-30-16-6-4-15(5-7-16)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyIGQHFVIQXLZLHO-UHFFFAOYSA-N
MW426.44 g/mol
LogP1.69
Rot. Bonds6

About 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 19012156) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID19012156
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCOc3ccc(C(F)(F)F)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H25F3N4O3/c1-24-17(14-18(28)25(2)19(24)29)27-11-9-26(10-12-27)8-3-13-30-16-6-4-15(5-7-16)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyIGQHFVIQXLZLHO-UHFFFAOYSA-N
XLogP1.69
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-[4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19011897
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 19011810
6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012018
1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
CID 19012089
1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19898763
6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011768
1,3-dimethyl-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 19012064
6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011792
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]pyridin-2-one
CID 58964977

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 19012156) is 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione is Cn1c(N2CCN(CCCOc3ccc(C(F)(F)F)cc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is IGQHFVIQXLZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-24-17(14-18(28)25(2)19(24)29)27-11-9-26(10-12-27)8-3-13-30-16-6-4-15(5-7-16)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 426.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 19012156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).