2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid

C25H40F3N7O2 — CID 162016975

IUPAC2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cc(N2CCN(CCCCN3C=NC=CN3)CC2)nc(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H39N7.C2HF3O2/c1-22(2,3)19-17-20(27-21(26-19)23(4,5)6)29-15-13-28(14-16-29)11-7-8-12-30-18-24-9-10-25-30;3-2(4,5)1(6)7/h9-10,17-18,25H,7-8,11-16H2,1-6H3;(H,6,7)
InChIKeyXADPFNQONMGIJC-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.93
Rot. Bonds6

About 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid

2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid (PubChem CID 162016975) has the molecular formula C25H40F3N7O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid
PubChem CID162016975
Molecular FormulaC25H40F3N7O2
Molecular Weight527.64 g/mol
Exact Mass527.32
IUPAC Name2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cc(N2CCN(CCCCN3C=NC=CN3)CC2)nc(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H39N7.C2HF3O2/c1-22(2,3)19-17-20(27-21(26-19)23(4,5)6)29-15-13-28(14-16-29)11-7-8-12-30-18-24-9-10-25-30;3-2(4,5)1(6)7/h9-10,17-18,25H,7-8,11-16H2,1-6H3;(H,6,7)
InChIKeyXADPFNQONMGIJC-UHFFFAOYSA-N
XLogP3.93
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid (CID 162016975) is 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid is CC(C)(C)c1cc(N2CCN(CCCCN3C=NC=CN3)CC2)nc(C(C)(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The InChIKey is XADPFNQONMGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7.C2HF3O2/c1-22(2,3)19-17-20(27-21(26-19)23(4,5)6)29-15-13-28(14-16-29)11-7-8-12-30-18-24-9-10-25-30;3-2(4,5)1(6)7/h9-10,17-18,25H,7-8,11-16H2,1-6H3;(H,6,7).
What are the key properties of 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid?
2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid has a molecular weight of 527.64 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162016975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).