1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone

C32H32BrCl2N3O6 — CID 158021759

About 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone

1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone (PubChem CID 158021759) has the molecular formula C32H32BrCl2N3O6 and a molecular weight of 705.43 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone
• PubChem CID: 158021759
• Molecular Formula: C32H32BrCl2N3O6
• Molecular Weight: 705.43 g/mol
• Exact Mass: 703.09
• IUPAC Name: 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone
• SMILES: COCC(=O)c1cc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)ccc1Cl.COCC(=O)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C23H24ClN3O4.C9H8BrClO2/c1-29-14-21(28)18-12-16(6-9-19(18)24)20-13-22(27-23(26-20)31-3)25-11-10-15-4-7-17(30-2)8-5-15;1-13-5-9(12)7-4-6(10)2-3-8(7)11/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,26,27);2-4H,5H2,1H3
• InChIKey: FGDKSZMXIABYIK-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 108.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.43
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone?

The IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone (CID 158021759) is 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone.

What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone?

The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone is COCC(=O)c1cc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)ccc1Cl.COCC(=O)c1cc(Br)ccc1Cl.

What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone?

The InChIKey is FGDKSZMXIABYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4.C9H8BrClO2/c1-29-14-21(28)18-12-16(6-9-19(18)24)20-13-22(27-23(26-20)31-3)25-11-10-15-4-7-17(30-2)8-5-15;1-13-5-9(12)7-4-6(10)2-3-8(7)11/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,26,27);2-4H,5H2,1H3.

What are the key properties of 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone?

1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone has a molecular weight of 705.43 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-chlorophenyl)-2-methoxyethanone;1-[2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-2-methoxyethanone is sourced from PubChem (CID 158021759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).