[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid

C16H15BClN3O4 — CID 158510752

IUPAC[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
SMILESO=CO.OB(O)c1ccc(CNc2ncnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C15H13BClN3O2.CH2O2/c17-12-5-6-13-14(7-12)19-9-20-15(13)18-8-10-1-3-11(4-2-10)16(21)22;2-1-3/h1-7,9,21-22H,8H2,(H,18,19,20);1H,(H,2,3)
InChIKeyHLADOPNADOVHFH-UHFFFAOYSA-N
MW359.58 g/mol
LogP1.28
Rot. Bonds4

About [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid

[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid (PubChem CID 158510752) has the molecular formula C16H15BClN3O4 and a molecular weight of 359.58 g/mol. Its IUPAC name is [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid.

Molecular Properties

Compound Name[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
PubChem CID158510752
Molecular FormulaC16H15BClN3O4
Molecular Weight359.58 g/mol
Exact Mass359.08
IUPAC Name[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
SMILESO=CO.OB(O)c1ccc(CNc2ncnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C15H13BClN3O2.CH2O2/c17-12-5-6-13-14(7-12)19-9-20-15(13)18-8-10-1-3-11(4-2-10)16(21)22;2-1-3/h1-7,9,21-22H,8H2,(H,18,19,20);1H,(H,2,3)
InChIKeyHLADOPNADOVHFH-UHFFFAOYSA-N
XLogP1.28
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid?
The IUPAC name of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid (CID 158510752) is [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid.
What is the SMILES notation for [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid?
The canonical SMILES for [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid is O=CO.OB(O)c1ccc(CNc2ncnc3cc(Cl)ccc23)cc1.
What is the InChIKey of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid?
The InChIKey is HLADOPNADOVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BClN3O2.CH2O2/c17-12-5-6-13-14(7-12)19-9-20-15(13)18-8-10-1-3-11(4-2-10)16(21)22;2-1-3/h1-7,9,21-22H,8H2,(H,18,19,20);1H,(H,2,3).
What are the key properties of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid?
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid has a molecular weight of 359.58 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid is sourced from PubChem (CID 158510752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).