2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid

C27H26ClFN6O4S — CID 146344397

About 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid

2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 146344397) has the molecular formula C27H26ClFN6O4S and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
• PubChem CID: 146344397
• Molecular Formula: C27H26ClFN6O4S
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H26ClFN6O4S/c1-3-39-26(38)19-21(15-6-9-35(10-7-15)27-31-13-14(2)20(34-27)25(36)37)32-23(24-30-8-11-40-24)33-22(19)17-5-4-16(29)12-18(17)28/h4-5,8,11-13,15,22H,3,6-7,9-10H2,1-2H3,(H,32,33)(H,36,37)
• InChIKey: YIMXPEAZFZENDC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

The IUPAC name of 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (CID 146344397) is 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is CCOC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

The InChIKey is YIMXPEAZFZENDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O4S/c1-3-39-26(38)19-21(15-6-9-35(10-7-15)27-31-13-14(2)20(34-27)25(36)37)32-23(24-30-8-11-40-24)33-22(19)17-5-4-16(29)12-18(17)28/h4-5,8,11-13,15,22H,3,6-7,9-10H2,1-2H3,(H,32,33)(H,36,37).

What are the key properties of 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid has a molecular weight of 585.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 146344397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).