[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C21H24Cl2N4O6 — CID 24687518

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 24687518) has the molecular formula C21H24Cl2N4O6 and a molecular weight of 499.35 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• PubChem CID: 24687518
• Molecular Formula: C21H24Cl2N4O6
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.11
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• SMILES: COCCN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H24Cl2N4O6/c1-20(12-21(20,22)23)18(30)33-11-14(28)26(8-9-32-2)15-16(24)27(19(31)25-17(15)29)10-13-6-4-3-5-7-13/h3-7H,8-12,24H2,1-2H3,(H,25,29,31)
• InChIKey: FQGSCSGVYIADNR-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 24687518) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

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

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is COCCN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The InChIKey is FQGSCSGVYIADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O6/c1-20(12-21(20,22)23)18(30)33-11-14(28)26(8-9-32-2)15-16(24)27(19(31)25-17(15)29)10-13-6-4-3-5-7-13/h3-7H,8-12,24H2,1-2H3,(H,25,29,31).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 499.35 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 24687518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).