[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid

C16H16BN3O2 — CID 144781895

IUPAC[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid
SMILESC/C=C\C(=C/C)c1nc(B(O)N=O)cc(-c2ccccc2)n1
InChIInChI=1S/C16H16BN3O2/c1-3-8-12(4-2)16-18-14(13-9-6-5-7-10-13)11-15(19-16)17(21)20-22/h3-11,21H,1-2H3/b8-3-,12-4+
InChIKeyVVPIIISHXSEKJZ-KNZHWYAJSA-N
MW293.14 g/mol
LogP2.58
Rot. Bonds5

About [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid

[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid (PubChem CID 144781895) has the molecular formula C16H16BN3O2 and a molecular weight of 293.14 g/mol. Its IUPAC name is [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid.

Molecular Properties

Compound Name[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid
PubChem CID144781895
Molecular FormulaC16H16BN3O2
Molecular Weight293.14 g/mol
Exact Mass293.13
IUPAC Name[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid
SMILESC/C=C\C(=C/C)c1nc(B(O)N=O)cc(-c2ccccc2)n1
InChIInChI=1S/C16H16BN3O2/c1-3-8-12(4-2)16-18-14(13-9-6-5-7-10-13)11-15(19-16)17(21)20-22/h3-11,21H,1-2H3/b8-3-,12-4+
InChIKeyVVPIIISHXSEKJZ-KNZHWYAJSA-N
XLogP2.58
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid?
The IUPAC name of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid (CID 144781895) is [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid.
What is the SMILES notation for [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid?
The canonical SMILES for [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid is C/C=C\C(=C/C)c1nc(B(O)N=O)cc(-c2ccccc2)n1.
What is the InChIKey of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid?
The InChIKey is VVPIIISHXSEKJZ-KNZHWYAJSA-N. The full InChI is InChI=1S/C16H16BN3O2/c1-3-8-12(4-2)16-18-14(13-9-6-5-7-10-13)11-15(19-16)17(21)20-22/h3-11,21H,1-2H3/b8-3-,12-4+.
What are the key properties of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid?
[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid has a molecular weight of 293.14 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid is sourced from PubChem (CID 144781895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).