2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile

C21H17Br2ClN4O3 — CID 126289039

About 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile

2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile (PubChem CID 126289039) has the molecular formula C21H17Br2ClN4O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
• PubChem CID: 126289039
• Molecular Formula: C21H17Br2ClN4O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 565.94
• IUPAC Name: 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
• SMILES: CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC#N
• InChI: InChI=1S/C21H17Br2ClN4O3/c1-3-17-27-15-6-5-13(22)10-14(15)21(29)28(17)26-11-12-9-16(30-4-2)20(31-8-7-25)19(24)18(12)23/h5-6,9-11H,3-4,8H2,1-2H3
• InChIKey: PJTNYHCNAUFWQT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

The IUPAC name of 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile (CID 126289039) is 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC#N.

What is the InChIKey of 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

The InChIKey is PJTNYHCNAUFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2ClN4O3/c1-3-17-27-15-6-5-13(22)10-14(15)21(29)28(17)26-11-12-9-16(30-4-2)20(31-8-7-25)19(24)18(12)23/h5-6,9-11H,3-4,8H2,1-2H3.

What are the key properties of 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile has a molecular weight of 568.65 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 126289039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).