5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid

C17H28N4O2 — CID 122058042

IUPAC5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)CC(C)(C)N1CCN(c2cnc(C(=O)O)cn2)CC1
InChIInChI=1S/C17H28N4O2/c1-16(2,3)12-17(4,5)21-8-6-20(7-9-21)14-11-18-13(10-19-14)15(22)23/h10-11H,6-9,12H2,1-5H3,(H,22,23)
InChIKeyHDPPLICSBKWMSO-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.51
Rot. Bonds4

About 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid

5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122058042) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122058042
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)CC(C)(C)N1CCN(c2cnc(C(=O)O)cn2)CC1
InChIInChI=1S/C17H28N4O2/c1-16(2,3)12-17(4,5)21-8-6-20(7-9-21)14-11-18-13(10-19-14)15(22)23/h10-11H,6-9,12H2,1-5H3,(H,22,23)
InChIKeyHDPPLICSBKWMSO-UHFFFAOYSA-N
XLogP2.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid (CID 122058042) is 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid is CC(C)(C)CC(C)(C)N1CCN(c2cnc(C(=O)O)cn2)CC1.
What is the InChIKey of 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is HDPPLICSBKWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-16(2,3)12-17(4,5)21-8-6-20(7-9-21)14-11-18-13(10-19-14)15(22)23/h10-11H,6-9,12H2,1-5H3,(H,22,23).
What are the key properties of 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid?
5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 320.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122058042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).