[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

C28H29N5O7 — CID 24983105

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 24983105) has the molecular formula C28H29N5O7 and a molecular weight of 547.57 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
• PubChem CID: 24983105
• Molecular Formula: C28H29N5O7
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.21
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
• SMILES: COCCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H29N5O7/c1-38-15-13-32(24-25(29)33(28(37)31-26(24)35)17-19-8-3-2-4-9-19)23(34)18-40-27(36)21-11-5-6-12-22(21)30-16-20-10-7-14-39-20/h2-12,14,30H,13,15-18,29H2,1H3,(H,31,35,37)
• InChIKey: HNPKCORVJZYKOW-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 161.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (CID 24983105) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is COCCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?

The InChIKey is HNPKCORVJZYKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7/c1-38-15-13-32(24-25(29)33(28(37)31-26(24)35)17-19-8-3-2-4-9-19)23(34)18-40-27(36)21-11-5-6-12-22(21)30-16-20-10-7-14-39-20/h2-12,14,30H,13,15-18,29H2,1H3,(H,31,35,37).

What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 547.57 g/mol, XLogP of 2.21, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 24983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).