[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C23H27N7O5 — CID 30886089

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30886089) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
• PubChem CID: 30886089
• Molecular Formula: C23H27N7O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.21
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
• SMILES: CCCN(C(=O)COC(=O)CN(C)c1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H27N7O5/c1-3-12-29(17(31)15-35-18(32)14-28(2)22-25-10-7-11-26-22)19-20(24)30(23(34)27-21(19)33)13-16-8-5-4-6-9-16/h4-11H,3,12-15,24H2,1-2H3,(H,27,33,34)
• InChIKey: ODLOQMCWHXGZNQ-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 156.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30886089) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is CCCN(C(=O)COC(=O)CN(C)c1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

The InChIKey is ODLOQMCWHXGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-3-12-29(17(31)15-35-18(32)14-28(2)22-25-10-7-11-26-22)19-20(24)30(23(34)27-21(19)33)13-16-8-5-4-6-9-16/h4-11H,3,12-15,24H2,1-2H3,(H,27,33,34).

What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 481.51 g/mol, XLogP of 0.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30886089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).