4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

C23H23BrFN3O6 — CID 73296879

IUPAC4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2ccco2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C23H23BrFN3O6/c1-2-33-23(31)19-16(11-28-7-9-32-12-17(28)22(29)30)26-21(18-4-3-8-34-18)27-20(19)14-6-5-13(25)10-15(14)24/h3-6,8,10,17,20H,2,7,9,11-12H2,1H3,(H,26,27)(H,29,30)
InChIKeyBDYFXQZCNDVUTL-UHFFFAOYSA-N
MW536.35 g/mol
LogP2.87
Rot. Bonds7

About 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 73296879) has the molecular formula C23H23BrFN3O6 and a molecular weight of 536.35 g/mol. Its IUPAC name is 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
PubChem CID73296879
Molecular FormulaC23H23BrFN3O6
Molecular Weight536.35 g/mol
Exact Mass535.08
IUPAC Name4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2ccco2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C23H23BrFN3O6/c1-2-33-23(31)19-16(11-28-7-9-32-12-17(28)22(29)30)26-21(18-4-3-8-34-18)27-20(19)14-6-5-13(25)10-15(14)24/h3-6,8,10,17,20H,2,7,9,11-12H2,1H3,(H,26,27)(H,29,30)
InChIKeyBDYFXQZCNDVUTL-UHFFFAOYSA-N
XLogP2.87
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 73296879) is 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2ccco2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The InChIKey is BDYFXQZCNDVUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O6/c1-2-33-23(31)19-16(11-28-7-9-32-12-17(28)22(29)30)26-21(18-4-3-8-34-18)27-20(19)14-6-5-13(25)10-15(14)24/h3-6,8,10,17,20H,2,7,9,11-12H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 536.35 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 73296879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).