ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

C28H37ClN6O5 — CID 145048144

About ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 145048144) has the molecular formula C28H37ClN6O5 and a molecular weight of 573.09 g/mol. Its IUPAC name is ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 145048144
• Molecular Formula: C28H37ClN6O5
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.25
• IUPAC Name: ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CCCC1CNc1nc(-c2cc(OCC(O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
• InChI: InChI=1S/C28H37ClN6O5/c1-6-38-28(37)35-11-7-8-19(35)13-31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(9-10-23(22)29)39-15-20(36)14-30-5/h9-10,12,19-20,30,36H,6-8,11,13-15H2,1-5H3,(H,31,32,33)
• InChIKey: DGDIZMVZEBCYQP-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 145048144) is ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1CNc1nc(-c2cc(OCC(O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.

What is the InChIKey of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is DGDIZMVZEBCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O5/c1-6-38-28(37)35-11-7-8-19(35)13-31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(9-10-23(22)29)39-15-20(36)14-30-5/h9-10,12,19-20,30,36H,6-8,11,13-15H2,1-5H3,(H,31,32,33).

What are the key properties of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 573.09 g/mol, XLogP of 4.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145048144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).