2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C26H34N4O4 — CID 157349113

About 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 157349113) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 157349113
• Molecular Formula: C26H34N4O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.26
• IUPAC Name: 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cc1ncnc(C)c1C(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O
• InChI: InChI=1S/C26H34N4O4/c1-16-24(17(2)28-15-27-16)25(31)30-23(26(32)33)11-12-34-21-13-18(14-21)7-9-20-10-8-19-5-3-4-6-22(19)29-20/h8,10,15,18,21,23H,3-7,9,11-14H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: BHHYHUFDQILHFK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 157349113) is 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1ncnc(C)c1C(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.

What is the InChIKey of 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is BHHYHUFDQILHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-16-24(17(2)28-15-27-16)25(31)30-23(26(32)33)11-12-34-21-13-18(14-21)7-9-20-10-8-19-5-3-4-6-22(19)29-20/h8,10,15,18,21,23H,3-7,9,11-14H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 466.58 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 157349113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).