8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C22H23BN2O4 — CID 166516845

IUPAC8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1ccn2c(=O)c(C=O)cnc2c1
InChIInChI=1S/C22H23BN2O4/c1-14-17(7-6-8-18(14)23-28-21(2,3)22(4,5)29-23)15-9-10-25-19(11-15)24-12-16(13-26)20(25)27/h6-13H,1-5H3
InChIKeyONPSJUNNAJSGCC-UHFFFAOYSA-N
MW390.25 g/mol
LogP2.78
Rot. Bonds3

About 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 166516845) has the molecular formula C22H23BN2O4 and a molecular weight of 390.25 g/mol. Its IUPAC name is 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID166516845
Molecular FormulaC22H23BN2O4
Molecular Weight390.25 g/mol
Exact Mass390.18
IUPAC Name8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1ccn2c(=O)c(C=O)cnc2c1
InChIInChI=1S/C22H23BN2O4/c1-14-17(7-6-8-18(14)23-28-21(2,3)22(4,5)29-23)15-9-10-25-19(11-15)24-12-16(13-26)20(25)27/h6-13H,1-5H3
InChIKeyONPSJUNNAJSGCC-UHFFFAOYSA-N
XLogP2.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 166516845) is 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1ccn2c(=O)c(C=O)cnc2c1.
What is the InChIKey of 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is ONPSJUNNAJSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O4/c1-14-17(7-6-8-18(14)23-28-21(2,3)22(4,5)29-23)15-9-10-25-19(11-15)24-12-16(13-26)20(25)27/h6-13H,1-5H3.
What are the key properties of 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 390.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 166516845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).