2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid

C14H19BN6O3 — CID 153438178

IUPAC2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid
SMILESCB(O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)O)C1
InChIInChI=1S/C14H19BN6O3/c1-15(24)20-6-7-21(11(9-20)8-13(22)23)12-2-3-17-14(18-12)19-5-4-16-10-19/h2-5,10-11,24H,6-9H2,1H3,(H,22,23)
InChIKeyCGKJGNBVQGRZGO-UHFFFAOYSA-N
MW330.16 g/mol
LogP-0.26
Rot. Bonds5

About 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid

2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid (PubChem CID 153438178) has the molecular formula C14H19BN6O3 and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid
PubChem CID153438178
Molecular FormulaC14H19BN6O3
Molecular Weight330.16 g/mol
Exact Mass330.16
IUPAC Name2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid
SMILESCB(O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)O)C1
InChIInChI=1S/C14H19BN6O3/c1-15(24)20-6-7-21(11(9-20)8-13(22)23)12-2-3-17-14(18-12)19-5-4-16-10-19/h2-5,10-11,24H,6-9H2,1H3,(H,22,23)
InChIKeyCGKJGNBVQGRZGO-UHFFFAOYSA-N
XLogP-0.26
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 5-0.26
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 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid (CID 153438178) is 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid is CB(O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)O)C1.
What is the InChIKey of 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid?
The InChIKey is CGKJGNBVQGRZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN6O3/c1-15(24)20-6-7-21(11(9-20)8-13(22)23)12-2-3-17-14(18-12)19-5-4-16-10-19/h2-5,10-11,24H,6-9H2,1H3,(H,22,23).
What are the key properties of 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid?
2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid has a molecular weight of 330.16 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 153438178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).