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

C29H28FN3O8S — CID 5303739

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

ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5303739) has the molecular formula C29H28FN3O8S and a molecular weight of 597.62 g/mol. Its IUPAC name is ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 5303739
• Molecular Formula: C29H28FN3O8S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.16
• IUPAC Name: ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)NC(=O)NC1c1ccc(OC)cc1
• InChI: InChI=1S/C29H28FN3O8S/c1-3-39-28(34)26-23(31-29(35)32-27(26)19-5-9-21(38-2)10-6-19)16-33(42(36,37)22-11-7-20(30)8-12-22)15-18-4-13-24-25(14-18)41-17-40-24/h4-14,27H,3,15-17H2,1-2H3,(H2,31,32,35)
• InChIKey: KRRSZICSCRKSCH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5303739) is ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)NC(=O)NC1c1ccc(OC)cc1.

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

The InChIKey is KRRSZICSCRKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O8S/c1-3-39-28(34)26-23(31-29(35)32-27(26)19-5-9-21(38-2)10-6-19)16-33(42(36,37)22-11-7-20(30)8-12-22)15-18-4-13-24-25(14-18)41-17-40-24/h4-14,27H,3,15-17H2,1-2H3,(H2,31,32,35).

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

ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 597.62 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5303739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).