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

C20H29F2N7O2 — CID 67512117

IUPAC2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)c1nc(C(F)F)cc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)n1
InChIInChI=1S/C20H29F2N7O2/c1-20(2,3)18-24-14(17(21)22)12-15(25-18)28-10-8-27(9-11-28)6-4-5-7-29-19(31)26-16(30)13-23-29/h12-13,17H,4-11H2,1-3H3,(H,26,30,31)
InChIKeyQICWDZXYSQNKLO-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.56
Rot. Bonds7

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

2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 67512117) has the molecular formula C20H29F2N7O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID67512117
Molecular FormulaC20H29F2N7O2
Molecular Weight437.50 g/mol
Exact Mass437.24
IUPAC Name2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)c1nc(C(F)F)cc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)n1
InChIInChI=1S/C20H29F2N7O2/c1-20(2,3)18-24-14(17(21)22)12-15(25-18)28-10-8-27(9-11-28)6-4-5-7-29-19(31)26-16(30)13-23-29/h12-13,17H,4-11H2,1-3H3,(H,26,30,31)
InChIKeyQICWDZXYSQNKLO-UHFFFAOYSA-N
XLogP1.56
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.56
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-(difluoromethyl)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-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 67512117) is 2-[4-[4-[2-tert-butyl-6-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is CC(C)(C)c1nc(C(F)F)cc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)n1.
What is the InChIKey of 2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is QICWDZXYSQNKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N7O2/c1-20(2,3)18-24-14(17(21)22)12-15(25-18)28-10-8-27(9-11-28)6-4-5-7-29-19(31)26-16(30)13-23-29/h12-13,17H,4-11H2,1-3H3,(H,26,30,31).
What are the key properties of 2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 437.50 g/mol, XLogP of 1.56, 7 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-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 67512117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).