2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid

C26H24BrClN6O4S — CID 146344389

About 2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid

2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 146344389) has the molecular formula C26H24BrClN6O4S and a molecular weight of 631.94 g/mol. Its IUPAC name is 2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-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-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
• PubChem CID: 146344389
• Molecular Formula: C26H24BrClN6O4S
• Molecular Weight: 631.94 g/mol
• Exact Mass: 630.05
• IUPAC Name: 2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(Br)cc1Cl
• InChI: InChI=1S/C26H24BrClN6O4S/c1-13-12-30-26(33-19(13)24(35)36)34-8-5-14(6-9-34)20-18(25(37)38-2)21(16-4-3-15(27)11-17(16)28)32-22(31-20)23-29-7-10-39-23/h3-4,7,10-12,14,21H,5-6,8-9H2,1-2H3,(H,31,32)(H,35,36)
• InChIKey: PLQSOZKVZVLSAB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.94
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-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-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (CID 146344389) is 2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-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-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-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-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is COC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(Br)cc1Cl.

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

The InChIKey is PLQSOZKVZVLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN6O4S/c1-13-12-30-26(33-19(13)24(35)36)34-8-5-14(6-9-34)20-18(25(37)38-2)21(16-4-3-15(27)11-17(16)28)32-22(31-20)23-29-7-10-39-23/h3-4,7,10-12,14,21H,5-6,8-9H2,1-2H3,(H,31,32)(H,35,36).

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

2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid has a molecular weight of 631.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 146344389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).