2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

C20H28F3N7O2 — CID 25256748

IUPAC2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H28F3N7O2/c1-19(2,3)17-25-14(20(21,22)23)12-15(26-17)29-10-8-28(9-11-29)6-4-5-7-30-18(32)27-16(31)13-24-30/h12-13H,4-11H2,1-3H3,(H,27,31,32)
InChIKeyNVNXXZKANJPBDY-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.64
Rot. Bonds6

About 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 25256748) has the molecular formula C20H28F3N7O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID25256748
Molecular FormulaC20H28F3N7O2
Molecular Weight455.49 g/mol
Exact Mass455.23
IUPAC Name2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H28F3N7O2/c1-19(2,3)17-25-14(20(21,22)23)12-15(26-17)29-10-8-28(9-11-29)6-4-5-7-30-18(32)27-16(31)13-24-30/h12-13H,4-11H2,1-3H3,(H,27,31,32)
InChIKeyNVNXXZKANJPBDY-UHFFFAOYSA-N
XLogP1.64
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 25256748) is 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is CC(C)(C)c1nc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is NVNXXZKANJPBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7O2/c1-19(2,3)17-25-14(20(21,22)23)12-15(26-17)29-10-8-28(9-11-29)6-4-5-7-30-18(32)27-16(31)13-24-30/h12-13H,4-11H2,1-3H3,(H,27,31,32).
What are the key properties of 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 455.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 25256748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).