1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H33FN4O4 — CID 160620819

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 160620819) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 160620819
• Molecular Formula: C26H33FN4O4
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.25
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C26H33FN4O4/c1-15-23(11-18-8-9-33-14-22(18)27)29-26(30-25(15)24-16(2)31-35-17(24)3)19-6-5-7-21(10-19)34-13-20(32)12-28-4/h5-7,10,18,20,22,28,32H,8-9,11-14H2,1-4H3/t18-,20?,22-/m0/s1
• InChIKey: RGRHCUZCLVXVAH-JERZPMBSSA-N
• XLogP: 3.60
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	3.60
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-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 160620819) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-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-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is RGRHCUZCLVXVAH-JERZPMBSSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-15-23(11-18-8-9-33-14-22(18)27)29-26(30-25(15)24-16(2)31-35-17(24)3)19-6-5-7-21(10-19)34-13-20(32)12-28-4/h5-7,10,18,20,22,28,32H,8-9,11-14H2,1-4H3/t18-,20?,22-/m0/s1.

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 484.57 g/mol, XLogP of 3.60, 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-[[(3R,4R)-3-fluorooxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 160620819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).