2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid

C21H27N3O2 — CID 118343142

About 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid

2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 118343142) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
• PubChem CID: 118343142
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
• SMILES: CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)O)cn1
• InChI: InChI=1S/C21H27N3O2/c1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)
• InChIKey: VYKJIHLLRUQSSY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid (CID 118343142) is 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid is CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)O)cn1.

What is the InChIKey of 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?

The InChIKey is VYKJIHLLRUQSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H,25,26).

What are the key properties of 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid?

2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 353.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118343142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).