[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium

C25H29ClN5O5+ — CID 2457404

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 2457404) has the molecular formula C25H29ClN5O5+ and a molecular weight of 514.99 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
• PubChem CID: 2457404
• Molecular Formula: C25H29ClN5O5+
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.19
• IUPAC Name: [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
• SMILES: CCn1c(=O)c(C(=O)C[NH+](C)CC(=O)Nc2cc(Cl)ccc2OC)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C25H28ClN5O5/c1-4-30-24(34)22(23(27)31(25(30)35)13-16-8-6-5-7-9-16)19(32)14-29(2)15-21(33)28-18-12-17(26)10-11-20(18)36-3/h5-12H,4,13-15,27H2,1-3H3,(H,28,33)/p+1
• InChIKey: GJPXELMJJBDLAQ-UHFFFAOYSA-O
• XLogP: 0.66
• TPSA: 129.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?

The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium (CID 2457404) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium.

What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?

The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium is CCn1c(=O)c(C(=O)C[NH+](C)CC(=O)Nc2cc(Cl)ccc2OC)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?

The InChIKey is GJPXELMJJBDLAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28ClN5O5/c1-4-30-24(34)22(23(27)31(25(30)35)13-16-8-6-5-7-9-16)19(32)14-29(2)15-21(33)28-18-12-17(26)10-11-20(18)36-3/h5-12H,4,13-15,27H2,1-3H3,(H,28,33)/p+1.

What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 514.99 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2457404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).