1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide

C26H32BrN3O3 — CID 88824923

IUPAC1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide
SMILESCCOC(C)(OCC)[N+](C)(C)CC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1.[Br-]
InChIInChI=1S/C26H32N3O3.BrH/c1-6-31-26(3,32-7-2)29(4,5)19-23(30)22-18-27-25(21-16-12-9-13-17-21)28-24(22)20-14-10-8-11-15-20;/h8-18H,6-7,19H2,1-5H3;1H/q+1;/p-1
InChIKeyKIFCJMFTDUWAMG-UHFFFAOYSA-M
MW514.46 g/mol
LogP1.82
Rot. Bonds10

About 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide

1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide (PubChem CID 88824923) has the molecular formula C26H32BrN3O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide.

Molecular Properties

Compound Name1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide
PubChem CID88824923
Molecular FormulaC26H32BrN3O3
Molecular Weight514.46 g/mol
Exact Mass513.16
IUPAC Name1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide
SMILESCCOC(C)(OCC)[N+](C)(C)CC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1.[Br-]
InChIInChI=1S/C26H32N3O3.BrH/c1-6-31-26(3,32-7-2)29(4,5)19-23(30)22-18-27-25(21-16-12-9-13-17-21)28-24(22)20-14-10-8-11-15-20;/h8-18H,6-7,19H2,1-5H3;1H/q+1;/p-1
InChIKeyKIFCJMFTDUWAMG-UHFFFAOYSA-M
XLogP1.82
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide?
The IUPAC name of 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide (CID 88824923) is 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide.
What is the SMILES notation for 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide?
The canonical SMILES for 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide is CCOC(C)(OCC)[N+](C)(C)CC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1.[Br-].
What is the InChIKey of 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide?
The InChIKey is KIFCJMFTDUWAMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N3O3.BrH/c1-6-31-26(3,32-7-2)29(4,5)19-23(30)22-18-27-25(21-16-12-9-13-17-21)28-24(22)20-14-10-8-11-15-20;/h8-18H,6-7,19H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide?
1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide has a molecular weight of 514.46 g/mol, XLogP of 1.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethyl-[2-(2,4-diphenylpyrimidin-5-yl)-2-oxoethyl]-dimethylazanium bromide is sourced from PubChem (CID 88824923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).