methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate

C25H31FN6O5 — CID 118881086

About methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118881086) has the molecular formula C25H31FN6O5 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 118881086
• Molecular Formula: C25H31FN6O5
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.23
• IUPAC Name: methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(F)c(N3CCN(C(=O)OC)CC3)n2)c1
• InChI: InChI=1S/C25H31FN6O5/c1-15-20(16(2)37-30-15)22-21(26)24(31-8-10-32(11-9-31)25(34)35-4)29-23(28-22)17-6-5-7-19(12-17)36-14-18(33)13-27-3/h5-7,12,18,27,33H,8-11,13-14H2,1-4H3
• InChIKey: RHNSIVXWYMYKGF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 126.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 118881086) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(F)c(N3CCN(C(=O)OC)CC3)n2)c1.

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

The InChIKey is RHNSIVXWYMYKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O5/c1-15-20(16(2)37-30-15)22-21(26)24(31-8-10-32(11-9-31)25(34)35-4)29-23(28-22)17-6-5-7-19(12-17)36-14-18(33)13-27-3/h5-7,12,18,27,33H,8-11,13-14H2,1-4H3.

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

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118881086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).