3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one

C18H23BN2O3 — CID 145132292

IUPAC3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=Cc1c(CC)nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2c1=O
InChIInChI=1S/C18H23BN2O3/c1-7-13-14(8-2)20-15-11-12(9-10-21(15)16(13)22)19-23-17(3,4)18(5,6)24-19/h7,9-11H,1,8H2,2-6H3
InChIKeyQSHJOOSPGWXFDY-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.20
Rot. Bonds3

About 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one

3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 145132292) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID145132292
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=Cc1c(CC)nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2c1=O
InChIInChI=1S/C18H23BN2O3/c1-7-13-14(8-2)20-15-11-12(9-10-21(15)16(13)22)19-23-17(3,4)18(5,6)24-19/h7,9-11H,1,8H2,2-6H3
InChIKeyQSHJOOSPGWXFDY-UHFFFAOYSA-N
XLogP2.20
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.20
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 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one (CID 145132292) is 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one is C=Cc1c(CC)nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2c1=O.
What is the InChIKey of 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QSHJOOSPGWXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-7-13-14(8-2)20-15-11-12(9-10-21(15)16(13)22)19-23-17(3,4)18(5,6)24-19/h7,9-11H,1,8H2,2-6H3.
What are the key properties of 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 326.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-ethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 145132292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).