2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

C53H70N11O10+ — CID 123183027

About 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 123183027) has the molecular formula C53H70N11O10+ and a molecular weight of 1021.21 g/mol. Its IUPAC name is 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 123183027
• Molecular Formula: C53H70N11O10+
• Molecular Weight: 1021.21 g/mol
• Exact Mass: 1020.53
• IUPAC Name: 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)o[n+](-c4cc(OCC(O)CNC)cc(-c5nc(NC6CCC(O)C6)c(C)c(-c6c(C)noc6C)n5)c4)c3C)c(C)c(N3CCN(C(=O)OCCOC)CC3)n2)c1
• InChI: InChI=1S/C53H70N11O10/c1-30-47(45-32(3)61-73-34(45)5)57-51(59-49(30)56-38-13-14-40(65)24-38)37-21-39(25-44(23-37)72-29-42(67)27-55-8)64-33(4)46(35(6)74-64)48-31(2)52(62-15-17-63(18-16-62)53(68)70-20-19-69-9)60-50(58-48)36-11-10-12-43(22-36)71-28-41(66)26-54-7/h10-12,21-23,25,38,40-42,54-55,65-67H,13-20,24,26-29H2,1-9H3,(H,56,57,59)/q+1
• InChIKey: BVCFFQINRPVZIN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 251.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.21
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 123183027) is 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3c(C)o[n+](-c4cc(OCC(O)CNC)cc(-c5nc(NC6CCC(O)C6)c(C)c(-c6c(C)noc6C)n5)c4)c3C)c(C)c(N3CCN(C(=O)OCCOC)CC3)n2)c1.

What is the InChIKey of 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is BVCFFQINRPVZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N11O10/c1-30-47(45-32(3)61-73-34(45)5)57-51(59-49(30)56-38-13-14-40(65)24-38)37-21-39(25-44(23-37)72-29-42(67)27-55-8)64-33(4)46(35(6)74-64)48-31(2)52(62-15-17-63(18-16-62)53(68)70-20-19-69-9)60-50(58-48)36-11-10-12-43(22-36)71-28-41(66)26-54-7/h10-12,21-23,25,38,40-42,54-55,65-67H,13-20,24,26-29H2,1-9H3,(H,56,57,59)/q+1.

What are the key properties of 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1021.21 g/mol, XLogP of 4.79, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-hydroxycyclopentyl)amino]-5-methylpyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123183027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).