2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C25H29N5O7 — CID 24687703

About 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 24687703) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• PubChem CID: 24687703
• Molecular Formula: C25H29N5O7
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• SMILES: CCCN(C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H29N5O7/c1-5-11-29(17(31)13-37-24(34)19-14(2)18(15(3)27-19)23(33)36-4)20-21(26)30(25(35)28-22(20)32)12-16-9-7-6-8-10-16/h6-10,27H,5,11-13,26H2,1-4H3,(H,28,32,35)
• InChIKey: UHCZJZGYEAKMTN-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 169.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The IUPAC name of 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 24687703) is 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

What is the SMILES notation for 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The canonical SMILES for 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCN(C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The InChIKey is UHCZJZGYEAKMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-5-11-29(17(31)13-37-24(34)19-14(2)18(15(3)27-19)23(33)36-4)20-21(26)30(25(35)28-22(20)32)12-16-9-7-6-8-10-16/h6-10,27H,5,11-13,26H2,1-4H3,(H,28,32,35).

What are the key properties of 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 511.54 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 24687703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).