2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile

C22H11BrClN3O2 — CID 166516005

IUPAC2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile
SMILESN#Cc1c(Br)cccc1-c1cccc(-c2ccn3c(=O)c(C=O)cnc3c2)c1Cl
InChIInChI=1S/C22H11BrClN3O2/c23-19-6-2-4-16(18(19)10-25)17-5-1-3-15(21(17)24)13-7-8-27-20(9-13)26-11-14(12-28)22(27)29/h1-9,11-12H
InChIKeyLTCLIHIVFWBOTP-UHFFFAOYSA-N
MW464.71 g/mol
LogP5.13
Rot. Bonds3

About 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile

2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile (PubChem CID 166516005) has the molecular formula C22H11BrClN3O2 and a molecular weight of 464.71 g/mol. Its IUPAC name is 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile
PubChem CID166516005
Molecular FormulaC22H11BrClN3O2
Molecular Weight464.71 g/mol
Exact Mass462.97
IUPAC Name2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile
SMILESN#Cc1c(Br)cccc1-c1cccc(-c2ccn3c(=O)c(C=O)cnc3c2)c1Cl
InChIInChI=1S/C22H11BrClN3O2/c23-19-6-2-4-16(18(19)10-25)17-5-1-3-15(21(17)24)13-7-8-27-20(9-13)26-11-14(12-28)22(27)29/h1-9,11-12H
InChIKeyLTCLIHIVFWBOTP-UHFFFAOYSA-N
XLogP5.13
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.71
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile?
The IUPAC name of 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile (CID 166516005) is 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile?
The canonical SMILES for 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile is N#Cc1c(Br)cccc1-c1cccc(-c2ccn3c(=O)c(C=O)cnc3c2)c1Cl.
What is the InChIKey of 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile?
The InChIKey is LTCLIHIVFWBOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrClN3O2/c23-19-6-2-4-16(18(19)10-25)17-5-1-3-15(21(17)24)13-7-8-27-20(9-13)26-11-14(12-28)22(27)29/h1-9,11-12H.
What are the key properties of 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile?
2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile has a molecular weight of 464.71 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-chloro-3-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]benzonitrile is sourced from PubChem (CID 166516005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).