(3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C28H25FN2O6 — CID 90883437

About (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

(3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90883437) has the molecular formula C28H25FN2O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 90883437
• Molecular Formula: C28H25FN2O6
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.17
• IUPAC Name: (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cccc(COC(=O)C2C(CCc3ccc4c(c3)OCO4)=NC(=O)NC2c2cccc(F)c2)c1
• InChI: InChI=1S/C28H25FN2O6/c1-34-21-7-2-4-18(12-21)15-35-27(32)25-22(10-8-17-9-11-23-24(13-17)37-16-36-23)30-28(33)31-26(25)19-5-3-6-20(29)14-19/h2-7,9,11-14,25-26H,8,10,15-16H2,1H3,(H,31,33)
• InChIKey: VGSYUNROZBNINR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90883437) is (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(COC(=O)C2C(CCc3ccc4c(c3)OCO4)=NC(=O)NC2c2cccc(F)c2)c1.

What is the InChIKey of (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is VGSYUNROZBNINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6/c1-34-21-7-2-4-18(12-21)15-35-27(32)25-22(10-8-17-9-11-23-24(13-17)37-16-36-23)30-28(33)31-26(25)19-5-3-6-20(29)14-19/h2-7,9,11-14,25-26H,8,10,15-16H2,1H3,(H,31,33).

What are the key properties of (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

(3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90883437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).