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

C19H20Cl2N4O5 — CID 24687945

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 24687945) has the molecular formula C19H20Cl2N4O5 and a molecular weight of 455.30 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• PubChem CID: 24687945
• Molecular Formula: C19H20Cl2N4O5
• Molecular Weight: 455.30 g/mol
• Exact Mass: 454.08
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
• SMILES: CN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H20Cl2N4O5/c1-18(10-19(18,20)21)16(28)30-9-12(26)24(2)13-14(22)25(17(29)23-15(13)27)8-11-6-4-3-5-7-11/h3-7H,8-10,22H2,1-2H3,(H,23,27,29)
• InChIKey: MTMCPAQXCJGGQJ-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 127.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.30
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 24687945) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-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)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CN(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)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The InChIKey is MTMCPAQXCJGGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O5/c1-18(10-19(18,20)21)16(28)30-9-12(26)24(2)13-14(22)25(17(29)23-15(13)27)8-11-6-4-3-5-7-11/h3-7H,8-10,22H2,1-2H3,(H,23,27,29).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 455.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 24687945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).