ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate

C37H43N5O5 — CID 66610366

About ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate

ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate (PubChem CID 66610366) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate
• PubChem CID: 66610366
• Molecular Formula: C37H43N5O5
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.33
• IUPAC Name: ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(C(C)(C)C)cc1CNc1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1C
• InChI: InChI=1S/C37H43N5O5/c1-7-47-36(45)30-16-13-27(37(3,4)5)21-26(30)22-38-31-10-8-9-29(24(31)2)32-23-41(6)35(44)33(40-32)39-28-14-11-25(12-15-28)34(43)42-17-19-46-20-18-42/h8-16,21,23,38H,7,17-20,22H2,1-6H3,(H,39,40)
• InChIKey: ZDALHYSLORHVKW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate?

The IUPAC name of ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate (CID 66610366) is ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate.

What is the SMILES notation for ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate?

The canonical SMILES for ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate is CCOC(=O)c1ccc(C(C)(C)C)cc1CNc1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1C.

What is the InChIKey of ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate?

The InChIKey is ZDALHYSLORHVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-7-47-36(45)30-16-13-27(37(3,4)5)21-26(30)22-38-31-10-8-9-29(24(31)2)32-23-41(6)35(44)33(40-32)39-28-14-11-25(12-15-28)34(43)42-17-19-46-20-18-42/h8-16,21,23,38H,7,17-20,22H2,1-6H3,(H,39,40).

What are the key properties of ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate?

ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate has a molecular weight of 637.78 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate is sourced from PubChem (CID 66610366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).