2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid

C27H36N4O4 — CID 118421679

About 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 118421679) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid
• PubChem CID: 118421679
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)nc(N2C3CC[C@H]2CC(OCc2c(C4CCCCC4C)noc2C2CC2)C3)n1
• InChI: InChI=1S/C27H36N4O4/c1-15-5-3-4-6-21(15)24-22(25(35-30-24)17-7-8-17)14-34-20-12-18-9-10-19(13-20)31(18)27-28-16(2)11-23(29-27)26(32)33/h11,15,17-21H,3-10,12-14H2,1-2H3,(H,32,33)/t15?,18-,19?,20?,21?/m0/s1
• InChIKey: XEFFFXKJLRQUOO-GNONBNCHSA-N
• XLogP: 5.36
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?

The IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid (CID 118421679) is 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C3CC[C@H]2CC(OCc2c(C4CCCCC4C)noc2C2CC2)C3)n1.

What is the InChIKey of 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?

The InChIKey is XEFFFXKJLRQUOO-GNONBNCHSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-15-5-3-4-6-21(15)24-22(25(35-30-24)17-7-8-17)14-34-20-12-18-9-10-19(13-20)31(18)27-28-16(2)11-23(29-27)26(32)33/h11,15,17-21H,3-10,12-14H2,1-2H3,(H,32,33)/t15?,18-,19?,20?,21?/m0/s1.

What are the key properties of 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid?

2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 118421679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).