1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

C17H28BN5O4 — CID 71633917

IUPAC1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESCC1(C)OB(c2cnc(N3CCN(CCN)C(C(=O)O)C3)nc2)OC1(C)C
InChIInChI=1S/C17H28BN5O4/c1-16(2)17(3,4)27-18(26-16)12-9-20-15(21-10-12)23-8-7-22(6-5-19)13(11-23)14(24)25/h9-10,13H,5-8,11,19H2,1-4H3,(H,24,25)
InChIKeyAPLKZEPPYNTJLZ-UHFFFAOYSA-N
MW377.25 g/mol
LogP-0.69
Rot. Bonds5

About 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid (PubChem CID 71633917) has the molecular formula C17H28BN5O4 and a molecular weight of 377.25 g/mol. Its IUPAC name is 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
PubChem CID71633917
Molecular FormulaC17H28BN5O4
Molecular Weight377.25 g/mol
Exact Mass377.22
IUPAC Name1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESCC1(C)OB(c2cnc(N3CCN(CCN)C(C(=O)O)C3)nc2)OC1(C)C
InChIInChI=1S/C17H28BN5O4/c1-16(2)17(3,4)27-18(26-16)12-9-20-15(21-10-12)23-8-7-22(6-5-19)13(11-23)14(24)25/h9-10,13H,5-8,11,19H2,1-4H3,(H,24,25)
InChIKeyAPLKZEPPYNTJLZ-UHFFFAOYSA-N
XLogP-0.69
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid (CID 71633917) is 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid is CC1(C)OB(c2cnc(N3CCN(CCN)C(C(=O)O)C3)nc2)OC1(C)C.
What is the InChIKey of 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The InChIKey is APLKZEPPYNTJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN5O4/c1-16(2)17(3,4)27-18(26-16)12-9-20-15(21-10-12)23-8-7-22(6-5-19)13(11-23)14(24)25/h9-10,13H,5-8,11,19H2,1-4H3,(H,24,25).
What are the key properties of 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 377.25 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 71633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).