[2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate

C24H20BrN3O7 — CID 56727096

About [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate

[2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 56727096) has the molecular formula C24H20BrN3O7 and a molecular weight of 542.34 g/mol. Its IUPAC name is [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
• PubChem CID: 56727096
• Molecular Formula: C24H20BrN3O7
• Molecular Weight: 542.34 g/mol
• Exact Mass: 541.05
• IUPAC Name: [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
• SMILES: [H]/N=C1C(=C\c2cc(Br)c(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
• InChI: InChI=1S/C24H20BrN3O7/c1-12-7-20-27-23(29)15(22(26)28(20)35-12)8-13-9-16(25)21(19(10-13)33-4)34-24(30)14-5-6-17(31-2)18(11-14)32-3/h5-11,26H,1-4H3/b15-8+,26-22-
• InChIKey: AMEXMDXTNIUJBS-MEDXTZELSA-N
• XLogP: 4.14
• TPSA: 119.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.34
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate (CID 56727096) is [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate is [H]/N=C1C(=C\c2cc(Br)c(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.

What is the InChIKey of [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate?

The InChIKey is AMEXMDXTNIUJBS-MEDXTZELSA-N. The full InChI is InChI=1S/C24H20BrN3O7/c1-12-7-20-27-23(29)15(22(26)28(20)35-12)8-13-9-16(25)21(19(10-13)33-4)34-24(30)14-5-6-17(31-2)18(11-14)32-3/h5-11,26H,1-4H3/b15-8+,26-22-.

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

[2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 542.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 56727096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).