ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H30Br2N4O8 — CID 176514709

About ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 176514709) has the molecular formula C29H30Br2N4O8 and a molecular weight of 722.39 g/mol. Its IUPAC name is ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 176514709
• Molecular Formula: C29H30Br2N4O8
• Molecular Weight: 722.39 g/mol
• Exact Mass: 720.04
• IUPAC Name: ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Cc2cc(C3NC(=O)NC(C)=C3C(=O)OCC)c(O)cc2Br)c(Br)cc1O
• InChI: InChI=1S/C29H30Br2N4O8/c1-5-42-26(38)22-12(3)32-28(40)34-24(22)16-8-14(18(30)10-20(16)36)7-15-9-17(21(37)11-19(15)31)25-23(27(39)43-6-2)13(4)33-29(41)35-25/h8-11,24-25,36-37H,5-7H2,1-4H3,(H2,32,34,40)(H2,33,35,41)
• InChIKey: MUDVRCMWFYTZSB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 175.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.39
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 176514709) is ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Cc2cc(C3NC(=O)NC(C)=C3C(=O)OCC)c(O)cc2Br)c(Br)cc1O.

What is the InChIKey of ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MUDVRCMWFYTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Br2N4O8/c1-5-42-26(38)22-12(3)32-28(40)34-24(22)16-8-14(18(30)10-20(16)36)7-15-9-17(21(37)11-19(15)31)25-23(27(39)43-6-2)13(4)33-29(41)35-25/h8-11,24-25,36-37H,5-7H2,1-4H3,(H2,32,34,40)(H2,33,35,41).

What are the key properties of ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 722.39 g/mol, XLogP of 4.60, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 176514709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).