2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione

C18H23F3N6O2 — CID 15229536

IUPAC2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C18H23F3N6O2/c1-24-16(28)15(23-25(2)17(24)29)22-6-7-26-8-10-27(11-9-26)14-5-3-4-13(12-14)18(19,20)21/h3-5,12H,6-11H2,1-2H3,(H,22,23)
InChIKeyGNPHIYRAPVBINP-UHFFFAOYSA-N
MW412.42 g/mol
LogP0.73
Rot. Bonds5

About 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione

2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione (PubChem CID 15229536) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione
PubChem CID15229536
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C18H23F3N6O2/c1-24-16(28)15(23-25(2)17(24)29)22-6-7-26-8-10-27(11-9-26)14-5-3-4-13(12-14)18(19,20)21/h3-5,12H,6-11H2,1-2H3,(H,22,23)
InChIKeyGNPHIYRAPVBINP-UHFFFAOYSA-N
XLogP0.73
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 2685109
5,5-Dimethyl-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 8333174
N-(3-Aminomethyl-phenyl)-2-{5-chloro-6-methyl-2-oxo-3-[(piperidin-3-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetamide
CID 44394199
3,5-Dioxo-4-(2-(piperidin-1-yl)ethyl)-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881400
4-prop-2-enyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 137640592
4-acetyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2116191
CI 926
CID 128627
1-Piperazinecarboxamide, N-methyl-N-((methylamino)carbonyl)-4-(3-(trifluoromethyl)phenyl)-
CID 3066940
2-[[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4824892
N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]acetamide
CID 4830999
2-[4-methyl-2-morpholino-6-oxo-1(6H)-pyrimidinyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 91913729
N-(benzylcarbamoyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 2685243

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione (CID 15229536) is 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione is Cn1nc(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione?
The InChIKey is GNPHIYRAPVBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-24-16(28)15(23-25(2)17(24)29)22-6-7-26-8-10-27(11-9-26)14-5-3-4-13(12-14)18(19,20)21/h3-5,12H,6-11H2,1-2H3,(H,22,23).
What are the key properties of 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione?
2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione has a molecular weight of 412.42 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15229536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).