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

C27H36N4O5 — CID 147307722

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147307722) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 147307722
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC[C@@H]3OC)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C27H36N4O5/c1-16-23(12-19-9-10-34-15-24(19)33-5)29-27(30-26(16)25-17(2)31-36-18(25)3)20-7-6-8-22(11-20)35-14-21(32)13-28-4/h6-8,11,19,21,24,28,32H,9-10,12-15H2,1-5H3/t19-,21?,24-/m0/s1
• InChIKey: CXIKXBFCDPHSBF-YZARGUDJSA-N
• XLogP: 3.28
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 147307722) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-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-methoxyoxan-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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC[C@@H]3OC)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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is CXIKXBFCDPHSBF-YZARGUDJSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-16-23(12-19-9-10-34-15-24(19)33-5)29-27(30-26(16)25-17(2)31-36-18(25)3)20-7-6-8-22(11-20)35-14-21(32)13-28-4/h6-8,11,19,21,24,28,32H,9-10,12-15H2,1-5H3/t19-,21?,24-/m0/s1.

What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4R)-3-methoxyoxan-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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 496.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyoxan-4-yl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147307722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).