1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid

C24H26Cl2F2N4O4S — CID 144847303

About 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid

1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid (PubChem CID 144847303) has the molecular formula C24H26Cl2F2N4O4S and a molecular weight of 575.47 g/mol. Its IUPAC name is 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
• PubChem CID: 144847303
• Molecular Formula: C24H26Cl2F2N4O4S
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.10
• IUPAC Name: 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccs2)=NC1.Clc1cccc(Cl)c1
• InChI: InChI=1S/C18H22F2N4O4S.C6H4Cl2/c1-2-28-17(27)12-8-22-15(16-21-5-6-29-16)23-13(12)9-24-10-18(19,20)7-11(24)3-4-14(25)26;7-5-2-1-3-6(8)4-5/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)(H,25,26);1-4H
• InChIKey: BDDFYNLUYXFCCC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

The IUPAC name of 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid (CID 144847303) is 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC2CCC(=O)O)NC(c2nccs2)=NC1.Clc1cccc(Cl)c1.

What is the InChIKey of 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

The InChIKey is BDDFYNLUYXFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O4S.C6H4Cl2/c1-2-28-17(27)12-8-22-15(16-21-5-6-29-16)23-13(12)9-24-10-18(19,20)7-11(24)3-4-14(25)26;7-5-2-1-3-6(8)4-5/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)(H,25,26);1-4H.

What are the key properties of 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid?

1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid has a molecular weight of 575.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 144847303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).