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

C25H32N6O5 — CID 118883877

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

methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 118883877) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate
• PubChem CID: 118883877
• Molecular Formula: C25H32N6O5
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.24
• IUPAC Name: methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(NC3CN(C(=O)OC)C3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C25H32N6O5/c1-14-22(21-15(2)30-36-16(21)3)28-24(29-23(14)27-18-11-31(12-18)25(33)34-5)17-7-6-8-20(9-17)35-13-19(32)10-26-4/h6-9,18-19,26,32H,10-13H2,1-5H3,(H,27,28,29)
• InChIKey: OUUCDOQYXSZAAI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate (CID 118883877) is methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate.

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

The canonical SMILES for methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(NC3CN(C(=O)OC)C3)c(C)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is OUUCDOQYXSZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-14-22(21-15(2)30-36-16(21)3)28-24(29-23(14)27-18-11-31(12-18)25(33)34-5)17-7-6-8-20(9-17)35-13-19(32)10-26-4/h6-9,18-19,26,32H,10-13H2,1-5H3,(H,27,28,29).

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

methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 118883877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).