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

C27H33N5O3 — CID 159453142

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159453142) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]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-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 159453142
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(Cc3c(C)cn(C)c3C)cc(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C27H33N5O3/c1-16-14-32(6)18(3)24(16)11-21-12-25(26-17(2)31-35-19(26)4)30-27(29-21)20-8-7-9-23(10-20)34-15-22(33)13-28-5/h7-10,12,14,22,28,33H,11,13,15H2,1-6H3
• InChIKey: KIRBYZXMUWXOBY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 98.23 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	475.59
LogP ≤ 5	3.92
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-[(1,2,4-trimethylpyrrol-3-yl)methyl]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-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 159453142) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]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-[(1,2,4-trimethylpyrrol-3-yl)methyl]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-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(Cc3c(C)cn(C)c3C)cc(-c3c(C)noc3C)n2)c1.

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

The InChIKey is KIRBYZXMUWXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-16-14-32(6)18(3)24(16)11-21-12-25(26-17(2)31-35-19(26)4)30-27(29-21)20-8-7-9-23(10-20)34-15-22(33)13-28-5/h7-10,12,14,22,28,33H,11,13,15H2,1-6H3.

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 475.59 g/mol, XLogP of 3.92, 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-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 159453142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).