2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid

C19H24F2N4O5S — CID 139303204

About 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid (PubChem CID 139303204) has the molecular formula C19H24F2N4O5S and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid
• PubChem CID: 139303204
• Molecular Formula: C19H24F2N4O5S
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(COCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C19H24F2N4O5S/c1-2-30-18(28)13-7-23-16(17-22-4-6-31-17)24-14(13)8-25-5-3-12(19(20,21)11-25)9-29-10-15(26)27/h4,6,12H,2-3,5,7-11H2,1H3,(H,23,24)(H,26,27)
• InChIKey: LVMBNXIVRVLHCP-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid?

The IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid (CID 139303204) is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid is CCOC(=O)C1=C(CN2CCC(COCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid?

The InChIKey is LVMBNXIVRVLHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O5S/c1-2-30-18(28)13-7-23-16(17-22-4-6-31-17)24-14(13)8-25-5-3-12(19(20,21)11-25)9-29-10-15(26)27/h4,6,12H,2-3,5,7-11H2,1H3,(H,23,24)(H,26,27).

What are the key properties of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid?

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid has a molecular weight of 458.49 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139303204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).