2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid

C24H28ClFN6O4S — CID 155250704

About 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid

2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 155250704) has the molecular formula C24H28ClFN6O4S and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid
• PubChem CID: 155250704
• Molecular Formula: C24H28ClFN6O4S
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid
• SMILES: COC(=O)C1=C(CN2CCN(CCC(N)C(=O)O)CC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H28ClFN6O4S/c1-36-24(35)19-18(13-32-9-7-31(8-10-32)6-4-17(27)23(33)34)29-21(22-28-5-11-37-22)30-20(19)15-3-2-14(26)12-16(15)25/h2-3,5,11-12,17,20H,4,6-10,13,27H2,1H3,(H,29,30)(H,33,34)/t17?,20-/m0/s1
• InChIKey: LMXBQJRTVALRTI-OZBJMMHXSA-N
• XLogP: 1.87
• TPSA: 133.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid?

The IUPAC name of 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid (CID 155250704) is 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid.

What is the SMILES notation for 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid?

The canonical SMILES for 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid is COC(=O)C1=C(CN2CCN(CCC(N)C(=O)O)CC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid?

The InChIKey is LMXBQJRTVALRTI-OZBJMMHXSA-N. The full InChI is InChI=1S/C24H28ClFN6O4S/c1-36-24(35)19-18(13-32-9-7-31(8-10-32)6-4-17(27)23(33)34)29-21(22-28-5-11-37-22)30-20(19)15-3-2-14(26)12-16(15)25/h2-3,5,11-12,17,20H,4,6-10,13,27H2,1H3,(H,29,30)(H,33,34)/t17?,20-/m0/s1.

What are the key properties of 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid?

2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 551.04 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 155250704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).