(6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

C25H24BrN3O5 — CID 56727102

About (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

(6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 56727102) has the molecular formula C25H24BrN3O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
• PubChem CID: 56727102
• Molecular Formula: C25H24BrN3O5
• Molecular Weight: 526.39 g/mol
• Exact Mass: 525.09
• IUPAC Name: (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
• SMILES: [H]/N=C1C(=C\c2cc(Br)c(OCCOc3c(C)cccc3C)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
• InChI: InChI=1S/C25H24BrN3O5/c1-14-6-5-7-15(2)22(14)32-8-9-33-23-19(26)12-17(13-20(23)31-4)11-18-24(27)29-21(28-25(18)30)10-16(3)34-29/h5-7,10-13,27H,8-9H2,1-4H3/b18-11+,27-24-
• InChIKey: JPMPJWPWASOZDQ-LVWSGNBLSA-N
• XLogP: 4.98
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?

The IUPAC name of (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (CID 56727102) is (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

What is the SMILES notation for (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?

The canonical SMILES for (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C\c2cc(Br)c(OCCOc3c(C)cccc3C)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.

What is the InChIKey of (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?

The InChIKey is JPMPJWPWASOZDQ-LVWSGNBLSA-N. The full InChI is InChI=1S/C25H24BrN3O5/c1-14-6-5-7-15(2)22(14)32-8-9-33-23-19(26)12-17(13-20(23)31-4)11-18-24(27)29-21(28-25(18)30)10-16(3)34-29/h5-7,10-13,27H,8-9H2,1-4H3/b18-11+,27-24-.

What are the key properties of (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?

(6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 526.39 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 56727102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).