8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C22H14BrClN2O2 — CID 156822346

IUPAC8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1c(-c2ccn3c(=O)c(C=O)cnc3c2)cccc1-c1cccc(Br)c1Cl
InChIInChI=1S/C22H14BrClN2O2/c1-13-16(4-2-5-17(13)18-6-3-7-19(23)21(18)24)14-8-9-26-20(10-14)25-11-15(12-27)22(26)28/h2-12H,1H3
InChIKeyZYIARXVFCSIPPF-UHFFFAOYSA-N
MW453.72 g/mol
LogP5.57
Rot. Bonds3

About 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822346) has the molecular formula C22H14BrClN2O2 and a molecular weight of 453.72 g/mol. Its IUPAC name is 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID156822346
Molecular FormulaC22H14BrClN2O2
Molecular Weight453.72 g/mol
Exact Mass451.99
IUPAC Name8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1c(-c2ccn3c(=O)c(C=O)cnc3c2)cccc1-c1cccc(Br)c1Cl
InChIInChI=1S/C22H14BrClN2O2/c1-13-16(4-2-5-17(13)18-6-3-7-19(23)21(18)24)14-8-9-26-20(10-14)25-11-15(12-27)22(26)28/h2-12H,1H3
InChIKeyZYIARXVFCSIPPF-UHFFFAOYSA-N
XLogP5.57
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822346) is 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1c(-c2ccn3c(=O)c(C=O)cnc3c2)cccc1-c1cccc(Br)c1Cl.
What is the InChIKey of 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is ZYIARXVFCSIPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN2O2/c1-13-16(4-2-5-17(13)18-6-3-7-19(23)21(18)24)14-8-9-26-20(10-14)25-11-15(12-27)22(26)28/h2-12H,1H3.
What are the key properties of 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 453.72 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-bromo-2-chlorophenyl)-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).