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

C23H29IN6O3 — CID 145047710

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145047710) has the molecular formula C23H29IN6O3 and a molecular weight of 564.43 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-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)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 145047710
• Molecular Formula: C23H29IN6O3
• Molecular Weight: 564.43 g/mol
• Exact Mass: 564.13
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(I)CC3)n2)c1
• InChI: InChI=1S/C23H29IN6O3/c1-15-22(16(2)33-28-15)20-12-21(29-7-9-30(24)10-8-29)27-23(26-20)17-5-4-6-19(11-17)32-14-18(31)13-25-3/h4-6,11-12,18,25,31H,7-10,13-14H2,1-3H3
• InChIKey: MRLQDIKCXOGMBJ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 99.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.43
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-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)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 145047710) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-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)-6-(4-iodopiperazin-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)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(I)CC3)n2)c1.

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

The InChIKey is MRLQDIKCXOGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN6O3/c1-15-22(16(2)33-28-15)20-12-21(29-7-9-30(24)10-8-29)27-23(26-20)17-5-4-6-19(11-17)32-14-18(31)13-25-3/h4-6,11-12,18,25,31H,7-10,13-14H2,1-3H3.

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 564.43 g/mol, XLogP of 2.85, 8 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-(4-iodopiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145047710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).