[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid

C14H15BN2O4 — CID 102096907

IUPAC[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid
SMILESO=C1NC2=C(C(=O)CCC2)C(c2ccc(B(O)O)cc2)N1
InChIInChI=1S/C14H15BN2O4/c18-11-3-1-2-10-12(11)13(17-14(19)16-10)8-4-6-9(7-5-8)15(20)21/h4-7,13,20-21H,1-3H2,(H2,16,17,19)
InChIKeyKPLGUTFDMHITFQ-UHFFFAOYSA-N
MW286.10 g/mol
LogP-0.27
Rot. Bonds2

About [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid

[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid (PubChem CID 102096907) has the molecular formula C14H15BN2O4 and a molecular weight of 286.10 g/mol. Its IUPAC name is [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid
PubChem CID102096907
Molecular FormulaC14H15BN2O4
Molecular Weight286.10 g/mol
Exact Mass286.11
IUPAC Name[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid
SMILESO=C1NC2=C(C(=O)CCC2)C(c2ccc(B(O)O)cc2)N1
InChIInChI=1S/C14H15BN2O4/c18-11-3-1-2-10-12(11)13(17-14(19)16-10)8-4-6-9(7-5-8)15(20)21/h4-7,13,20-21H,1-3H2,(H2,16,17,19)
InChIKeyKPLGUTFDMHITFQ-UHFFFAOYSA-N
XLogP-0.27
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid with MolForge

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Related Compounds

(4R)-4-(4-chlorophenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 7590851
(4S)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 756989
[4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl]boronic acid
CID 99773063
4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 23968011
4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 4674621
(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084838
4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 10754643
9-(4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 704566
(6R)-6-(4-bromophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084841
4-(4-chlorophenyl)-6,6-dimethyl-3,4,7,8-tetrahydro-1H-quinazoline-2,5-dione
CID 10566463
4-propan-2-yl-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 86037433
9-(4-fluorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 23248494

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid?
The IUPAC name of [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid (CID 102096907) is [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid?
The canonical SMILES for [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid is O=C1NC2=C(C(=O)CCC2)C(c2ccc(B(O)O)cc2)N1.
What is the InChIKey of [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid?
The InChIKey is KPLGUTFDMHITFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O4/c18-11-3-1-2-10-12(11)13(17-14(19)16-10)8-4-6-9(7-5-8)15(20)21/h4-7,13,20-21H,1-3H2,(H2,16,17,19).
What are the key properties of [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid?
[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid has a molecular weight of 286.10 g/mol, XLogP of -0.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid is sourced from PubChem (CID 102096907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).