3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid

C19H26BN5O3 — CID 91101589

IUPAC3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid
SMILESCc1cccc(C/N=N/c2nc(CCCB(O)O)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C19H26BN5O3/c1-15-4-2-5-16(12-15)14-21-24-19-22-17(6-3-7-20(26)27)13-18(23-19)25-8-10-28-11-9-25/h2,4-5,12-13,26-27H,3,6-11,14H2,1H3/b24-21+
InChIKeyLDGKABDXHZJNKM-DARPEHSRSA-N
MW383.26 g/mol
LogP2.31
Rot. Bonds8

About 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid

3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid (PubChem CID 91101589) has the molecular formula C19H26BN5O3 and a molecular weight of 383.26 g/mol. Its IUPAC name is 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid.

Molecular Properties

Compound Name3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid
PubChem CID91101589
Molecular FormulaC19H26BN5O3
Molecular Weight383.26 g/mol
Exact Mass383.21
IUPAC Name3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid
SMILESCc1cccc(C/N=N/c2nc(CCCB(O)O)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C19H26BN5O3/c1-15-4-2-5-16(12-15)14-21-24-19-22-17(6-3-7-20(26)27)13-18(23-19)25-8-10-28-11-9-25/h2,4-5,12-13,26-27H,3,6-11,14H2,1H3/b24-21+
InChIKeyLDGKABDXHZJNKM-DARPEHSRSA-N
XLogP2.31
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid?
The IUPAC name of 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid (CID 91101589) is 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid.
What is the SMILES notation for 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid?
The canonical SMILES for 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid is Cc1cccc(C/N=N/c2nc(CCCB(O)O)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid?
The InChIKey is LDGKABDXHZJNKM-DARPEHSRSA-N. The full InChI is InChI=1S/C19H26BN5O3/c1-15-4-2-5-16(12-15)14-21-24-19-22-17(6-3-7-20(26)27)13-18(23-19)25-8-10-28-11-9-25/h2,4-5,12-13,26-27H,3,6-11,14H2,1H3/b24-21+.
What are the key properties of 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid?
3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid has a molecular weight of 383.26 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid is sourced from PubChem (CID 91101589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).