2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid

C16H17BrN2O7 — CID 2958371

About 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid

2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid (PubChem CID 2958371) has the molecular formula C16H17BrN2O7 and a molecular weight of 429.22 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
• PubChem CID: 2958371
• Molecular Formula: C16H17BrN2O7
• Molecular Weight: 429.22 g/mol
• Exact Mass: 428.02
• IUPAC Name: 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
• SMILES: COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OCC(=O)O)cc1Br
• InChI: InChI=1S/C16H17BrN2O7/c1-7-13(15(22)25-3)14(19-16(23)18-7)8-4-10(24-2)11(5-9(8)17)26-6-12(20)21/h4-5,14H,6H2,1-3H3,(H,20,21)(H2,18,19,23)
• InChIKey: WCBWFSRLHGQYLH-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.22
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?

The IUPAC name of 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid (CID 2958371) is 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid is COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OCC(=O)O)cc1Br.

What is the InChIKey of 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?

The InChIKey is WCBWFSRLHGQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O7/c1-7-13(15(22)25-3)14(19-16(23)18-7)8-4-10(24-2)11(5-9(8)17)26-6-12(20)21/h4-5,14H,6H2,1-3H3,(H,20,21)(H2,18,19,23).

What are the key properties of 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?

2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid has a molecular weight of 429.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 2958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).