1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H33N5O5S — CID 153202325

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 153202325) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 153202325
• Molecular Formula: C25H33N5O5S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(CS(C)(=O)=O)C3)n2)c1
• InChI: InChI=1S/C25H33N5O5S/c1-15-23(22-16(2)29-35-17(22)3)27-24(28-25(15)30-11-18(12-30)14-36(5,32)33)19-7-6-8-21(9-19)34-13-20(31)10-26-4/h6-9,18,20,26,31H,10-14H2,1-5H3
• InChIKey: WKDUMKURZXAPOW-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 130.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 153202325) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(CS(C)(=O)=O)C3)n2)c1.

What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is WKDUMKURZXAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-15-23(22-16(2)29-35-17(22)3)27-24(28-25(15)30-11-18(12-30)14-36(5,32)33)19-7-6-8-21(9-19)34-13-20(31)10-26-4/h6-9,18,20,26,31H,10-14H2,1-5H3.

What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 515.64 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 153202325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).