tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

C25H30ClFN4O4 — CID 70244573

About tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 70244573) has the molecular formula C25H30ClFN4O4 and a molecular weight of 504.99 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 70244573
• Molecular Formula: C25H30ClFN4O4
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.19
• IUPAC Name: tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: Cn1c(=O)c2c(c(C(=O)OC(C)(C)C)c(N3CCCCC3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
• InChI: InChI=1S/C25H30ClFN4O4/c1-25(2,3)35-23(33)18-19-20(22(32)29(5)24(34)28(19)4)31(21(18)30-11-7-6-8-12-30)14-15-13-16(27)9-10-17(15)26/h9-10,13H,6-8,11-12,14H2,1-5H3
• InChIKey: GDWJAZVGQNLMBB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 78.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 70244573) is tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is Cn1c(=O)c2c(c(C(=O)OC(C)(C)C)c(N3CCCCC3)n2Cc2cc(F)ccc2Cl)n(C)c1=O.

What is the InChIKey of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is GDWJAZVGQNLMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O4/c1-25(2,3)35-23(33)18-19-20(22(32)29(5)24(34)28(19)4)31(21(18)30-11-7-6-8-12-30)14-15-13-16(27)9-10-17(15)26/h9-10,13H,6-8,11-12,14H2,1-5H3.

What are the key properties of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 504.99 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 70244573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).