ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate

C20H25BrN2O6 — CID 40785004

About ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate

ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate (PubChem CID 40785004) has the molecular formula C20H25BrN2O6 and a molecular weight of 469.33 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate
• PubChem CID: 40785004
• Molecular Formula: C20H25BrN2O6
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.09
• IUPAC Name: ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC
• InChI: InChI=1S/C20H25BrN2O6/c1-6-27-15-9-13(17-16(11(4)24)10(3)22-20(26)23-17)8-14(21)18(15)29-12(5)19(25)28-7-2/h8-9,12,17H,6-7H2,1-5H3,(H2,22,23,26)/t12-,17-/m1/s1
• InChIKey: SWLOYFGJXURNAN-SJKOYZFVSA-N
• XLogP: 3.40
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate (CID 40785004) is ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC.

What is the InChIKey of ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate?

The InChIKey is SWLOYFGJXURNAN-SJKOYZFVSA-N. The full InChI is InChI=1S/C20H25BrN2O6/c1-6-27-15-9-13(17-16(11(4)24)10(3)22-20(26)23-17)8-14(21)18(15)29-12(5)19(25)28-7-2/h8-9,12,17H,6-7H2,1-5H3,(H2,22,23,26)/t12-,17-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate?

ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate has a molecular weight of 469.33 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 40785004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).