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

C25H32N4O3 — CID 157072946

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

(2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 157072946) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
• PubChem CID: 157072946
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
• SMILES: Cc1noc(C)c1-c1cc(CC2CCCCC2)nc(-c2cccc(OC[C@@H](O)CN)c2)n1
• InChI: InChI=1S/C25H32N4O3/c1-16-24(17(2)32-29-16)23-13-20(11-18-7-4-3-5-8-18)27-25(28-23)19-9-6-10-22(12-19)31-15-21(30)14-26/h6,9-10,12-13,18,21,30H,3-5,7-8,11,14-15,26H2,1-2H3/t21-/m0/s1
• InChIKey: PXKWBYQWZPAJLN-NRFANRHFSA-N
• XLogP: 4.24
• TPSA: 107.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 157072946) is (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.

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

The canonical SMILES for (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is Cc1noc(C)c1-c1cc(CC2CCCCC2)nc(-c2cccc(OC[C@@H](O)CN)c2)n1.

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

The InChIKey is PXKWBYQWZPAJLN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16-24(17(2)32-29-16)23-13-20(11-18-7-4-3-5-8-18)27-25(28-23)19-9-6-10-22(12-19)31-15-21(30)14-26/h6,9-10,12-13,18,21,30H,3-5,7-8,11,14-15,26H2,1-2H3/t21-/m0/s1.

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

(2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 436.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 157072946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).