2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C27H28N4O4 — CID 71061704

About 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061704) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
• PubChem CID: 71061704
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
• SMILES: CCC1(CC(=O)O)CCc2cc(-c3cnc(NC(=O)Nc4cc(C)cc(C)c4)cn3)ccc2C1=O
• InChI: InChI=1S/C27H28N4O4/c1-4-27(13-24(32)33)8-7-18-12-19(5-6-21(18)25(27)34)22-14-29-23(15-28-22)31-26(35)30-20-10-16(2)9-17(3)11-20/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3,(H,32,33)(H2,29,30,31,35)
• InChIKey: GUUQHJVAAUFDBS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

The IUPAC name of 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061704) is 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3cnc(NC(=O)Nc4cc(C)cc(C)c4)cn3)ccc2C1=O.

What is the InChIKey of 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

The InChIKey is GUUQHJVAAUFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-4-27(13-24(32)33)8-7-18-12-19(5-6-21(18)25(27)34)22-14-29-23(15-28-22)31-26(35)30-20-10-16(2)9-17(3)11-20/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3,(H,32,33)(H2,29,30,31,35).

What are the key properties of 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 472.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).