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

C20H30ClF2N7O2 — CID 67512578

IUPAC2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione;hydrochloride
SMILESCC(C)(C)c1nc(C(F)F)cc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)n1.Cl
InChIInChI=1S/C20H29F2N7O2.ClH/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);1H
InChIKeyLMFICCYYVCXEPO-UHFFFAOYSA-N
MW473.96 g/mol
LogP1.98
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;hydrochloride

2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione;hydrochloride (PubChem CID 67512578) has the molecular formula C20H30ClF2N7O2 and a molecular weight of 473.96 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;hydrochloride.

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;hydrochloride
PubChem CID67512578
Molecular FormulaC20H30ClF2N7O2
Molecular Weight473.96 g/mol
Exact Mass473.21
IUPAC Name2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione;hydrochloride
SMILESCC(C)(C)c1nc(C(F)F)cc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)n1.Cl
InChIInChI=1S/C20H29F2N7O2.ClH/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);1H
InChIKeyLMFICCYYVCXEPO-UHFFFAOYSA-N
XLogP1.98
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
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;hydrochloride (CID 67512578) is 2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)(C)c1nc(C(F)F)cc(N2CCN(CCCCn3ncc(=O)[nH]c3=O)CC2)n1.Cl.
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;hydrochloride?
The InChIKey is LMFICCYYVCXEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N7O2.ClH/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);1H.
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;hydrochloride?
2-[4-[4-[2-tert-butyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 1.98, 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;hydrochloride is sourced from PubChem (CID 67512578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).