2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid

C16H22BN3O4 — CID 163275324

IUPAC2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid
SMILESCOc1cc2ncnc(N3CC(C)(CCB(O)O)C3)c2cc1OC
InChIInChI=1S/C16H22BN3O4/c1-16(4-5-17(21)22)8-20(9-16)15-11-6-13(23-2)14(24-3)7-12(11)18-10-19-15/h6-7,10,21-22H,4-5,8-9H2,1-3H3
InChIKeyKQHBNIVUEFPDJP-UHFFFAOYSA-N
MW331.18 g/mol
LogP1.34
Rot. Bonds6

About 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid

2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid (PubChem CID 163275324) has the molecular formula C16H22BN3O4 and a molecular weight of 331.18 g/mol. Its IUPAC name is 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid.

Molecular Properties

Compound Name2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid
PubChem CID163275324
Molecular FormulaC16H22BN3O4
Molecular Weight331.18 g/mol
Exact Mass331.17
IUPAC Name2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid
SMILESCOc1cc2ncnc(N3CC(C)(CCB(O)O)C3)c2cc1OC
InChIInChI=1S/C16H22BN3O4/c1-16(4-5-17(21)22)8-20(9-16)15-11-6-13(23-2)14(24-3)7-12(11)18-10-19-15/h6-7,10,21-22H,4-5,8-9H2,1-3H3
InChIKeyKQHBNIVUEFPDJP-UHFFFAOYSA-N
XLogP1.34
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
6,7-dimethoxy-4-pyrrol-1-ylquinazoline
CID 141163176
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
3-[1-(6,7-dimethoxyquinazolin-4-yl)azetidin-3-yl]propanoic acid
CID 163274731
[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methylidenevanadium
CID 22954242
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947
6,7-dimethoxy-4-[3-(triazol-2-yl)azetidin-1-yl]quinazoline
CID 165435774
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
1-(6,7-dimethoxyquinazolin-4-yl)-N,N-dimethylazetidine-3-carboxamide
CID 171705302

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid?
The IUPAC name of 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid (CID 163275324) is 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid.
What is the SMILES notation for 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid?
The canonical SMILES for 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid is COc1cc2ncnc(N3CC(C)(CCB(O)O)C3)c2cc1OC.
What is the InChIKey of 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid?
The InChIKey is KQHBNIVUEFPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O4/c1-16(4-5-17(21)22)8-20(9-16)15-11-6-13(23-2)14(24-3)7-12(11)18-10-19-15/h6-7,10,21-22H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid?
2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid has a molecular weight of 331.18 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dimethoxyquinazolin-4-yl)-3-methylazetidin-3-yl]ethylboronic acid is sourced from PubChem (CID 163275324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).