2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

C18H24BN3O2 — CID 169265947

IUPAC2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
SMILESCC1(C)OB(c2ccc3nc(N4CCCC4)ncc3c2)OC1(C)C
InChIInChI=1S/C18H24BN3O2/c1-17(2)18(3,4)24-19(23-17)14-7-8-15-13(11-14)12-20-16(21-15)22-9-5-6-10-22/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyWGUFADOGUFEFBH-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.53
Rot. Bonds2

About 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (PubChem CID 169265947) has the molecular formula C18H24BN3O2 and a molecular weight of 325.22 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
PubChem CID169265947
Molecular FormulaC18H24BN3O2
Molecular Weight325.22 g/mol
Exact Mass325.20
IUPAC Name2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
SMILESCC1(C)OB(c2ccc3nc(N4CCCC4)ncc3c2)OC1(C)C
InChIInChI=1S/C18H24BN3O2/c1-17(2)18(3,4)24-19(23-17)14-7-8-15-13(11-14)12-20-16(21-15)22-9-5-6-10-22/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyWGUFADOGUFEFBH-UHFFFAOYSA-N
XLogP2.53
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The IUPAC name of 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (CID 169265947) is 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.
What is the SMILES notation for 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The canonical SMILES for 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is CC1(C)OB(c2ccc3nc(N4CCCC4)ncc3c2)OC1(C)C.
What is the InChIKey of 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The InChIKey is WGUFADOGUFEFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O2/c1-17(2)18(3,4)24-19(23-17)14-7-8-15-13(11-14)12-20-16(21-15)22-9-5-6-10-22/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline has a molecular weight of 325.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is sourced from PubChem (CID 169265947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).