2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C27H32N4O4 — CID 160826496

About 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 160826496) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• PubChem CID: 160826496
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• SMILES: CC[C@H]1C[C@H](OCc2c(-c3ccccc3C)noc2C2CC2)CCN1c1nc(C)cc(C(=O)O)n1
• InChI: InChI=1S/C27H32N4O4/c1-4-19-14-20(11-12-31(19)27-28-17(3)13-23(29-27)26(32)33)34-15-22-24(21-8-6-5-7-16(21)2)30-35-25(22)18-9-10-18/h5-8,13,18-20H,4,9-12,14-15H2,1-3H3,(H,32,33)/t19-,20+/m0/s1
• InChIKey: SGFYJUOFDCAQNU-VQTJNVASSA-N
• XLogP: 5.29
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?

The IUPAC name of 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 160826496) is 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is CC[C@H]1C[C@H](OCc2c(-c3ccccc3C)noc2C2CC2)CCN1c1nc(C)cc(C(=O)O)n1.

What is the InChIKey of 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?

The InChIKey is SGFYJUOFDCAQNU-VQTJNVASSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-4-19-14-20(11-12-31(19)27-28-17(3)13-23(29-27)26(32)33)34-15-22-24(21-8-6-5-7-16(21)2)30-35-25(22)18-9-10-18/h5-8,13,18-20H,4,9-12,14-15H2,1-3H3,(H,32,33)/t19-,20+/m0/s1.

What are the key properties of 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?

2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-ethylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 160826496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).