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

C23H28N4O4 — CID 159948690

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159948690) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 159948690
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(CC3COC3)cc(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C23H28N4O4/c1-14-22(15(2)31-27-14)21-9-18(7-16-11-29-12-16)25-23(26-21)17-5-4-6-20(8-17)30-13-19(28)10-24-3/h4-6,8-9,16,19,24,28H,7,10-13H2,1-3H3
• InChIKey: OBVAAVBEHDSRMC-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 159948690) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)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)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(CC3COC3)cc(-c3c(C)noc3C)n2)c1.

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

The InChIKey is OBVAAVBEHDSRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-22(15(2)31-27-14)21-9-18(7-16-11-29-12-16)25-23(26-21)17-5-4-6-20(8-17)30-13-19(28)10-24-3/h4-6,8-9,16,19,24,28H,7,10-13H2,1-3H3.

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 424.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 159948690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).