2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid

C27H29N3O9 — CID 169443402

About 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 169443402) has the molecular formula C27H29N3O9 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 169443402
• Molecular Formula: C27H29N3O9
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2oc(-c3ncco3)cc21)OC1CCOCC1
• InChI: InChI=1S/C27H29N3O9/c1-27(2,25(32)33)30-24(31)22-18(14-20(39-22)23-28-10-13-37-23)29(26(30)34)15-21(38-16-8-11-36-12-9-16)17-6-4-5-7-19(17)35-3/h4-7,10,13-14,16,21H,8-9,11-12,15H2,1-3H3,(H,32,33)
• InChIKey: NHBXTXIBCJQKBL-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 148.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 169443402) is 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2oc(-c3ncco3)cc21)OC1CCOCC1.

What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is NHBXTXIBCJQKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O9/c1-27(2,25(32)33)30-24(31)22-18(14-20(39-22)23-28-10-13-37-23)29(26(30)34)15-21(38-16-8-11-36-12-9-16)17-6-4-5-7-19(17)35-3/h4-7,10,13-14,16,21H,8-9,11-12,15H2,1-3H3,(H,32,33).

What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 539.54 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 169443402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).