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

C25H32N4O4 — CID 159699888

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

1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 159699888) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
• PubChem CID: 159699888
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
• SMILES: Cc1noc(C)c1-c1nc(-c2cccc(OCC(O)CN)c2)nc(CC2CCOCC2)c1C
• InChI: InChI=1S/C25H32N4O4/c1-15-22(11-18-7-9-31-10-8-18)27-25(28-24(15)23-16(2)29-33-17(23)3)19-5-4-6-21(12-19)32-14-20(30)13-26/h4-6,12,18,20,30H,7-11,13-14,26H2,1-3H3
• InChIKey: MXMIDBFWHIWTQM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 116.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 159699888) is 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol is Cc1noc(C)c1-c1nc(-c2cccc(OCC(O)CN)c2)nc(CC2CCOCC2)c1C.

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

The InChIKey is MXMIDBFWHIWTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-15-22(11-18-7-9-31-10-8-18)27-25(28-24(15)23-16(2)29-33-17(23)3)19-5-4-6-21(12-19)32-14-20(30)13-26/h4-6,12,18,20,30H,7-11,13-14,26H2,1-3H3.

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

1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 452.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159699888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).