4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one

C22H27BN2O3 — CID 140838666

IUPAC4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one
SMILESCC(C)(C)c1cc(=O)nc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3ccn12
InChIInChI=1S/C22H27BN2O3/c1-20(2,3)17-13-18(26)24-19-16-9-8-15(12-14(16)10-11-25(17)19)23-27-21(4,5)22(6,7)28-23/h8-13H,1-7H3
InChIKeyVUDCFRATGNWBPA-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.44
Rot. Bonds1

About 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one

4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one (PubChem CID 140838666) has the molecular formula C22H27BN2O3 and a molecular weight of 378.28 g/mol. Its IUPAC name is 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one
PubChem CID140838666
Molecular FormulaC22H27BN2O3
Molecular Weight378.28 g/mol
Exact Mass378.21
IUPAC Name4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one
SMILESCC(C)(C)c1cc(=O)nc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3ccn12
InChIInChI=1S/C22H27BN2O3/c1-20(2,3)17-13-18(26)24-19-16-9-8-15(12-14(16)10-11-25(17)19)23-27-21(4,5)22(6,7)28-23/h8-13H,1-7H3
InChIKeyVUDCFRATGNWBPA-UHFFFAOYSA-N
XLogP3.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one?
The IUPAC name of 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one (CID 140838666) is 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one.
What is the SMILES notation for 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one?
The canonical SMILES for 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one is CC(C)(C)c1cc(=O)nc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3ccn12.
What is the InChIKey of 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one?
The InChIKey is VUDCFRATGNWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN2O3/c1-20(2,3)17-13-18(26)24-19-16-9-8-15(12-14(16)10-11-25(17)19)23-27-21(4,5)22(6,7)28-23/h8-13H,1-7H3.
What are the key properties of 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one?
4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one has a molecular weight of 378.28 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 140838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).