[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

C27H38N4O7 — CID 16543448

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 16543448) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
• PubChem CID: 16543448
• Molecular Formula: C27H38N4O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
• SMILES: CCCCN(C(=O)COC(=O)/C=C/c1ccc(OCCC)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H38N4O7/c1-5-9-15-30(24-25(28)31(14-6-2)27(35)29-26(24)34)22(32)18-38-23(33)13-11-19-10-12-20(37-16-7-3)21(17-19)36-8-4/h10-13,17H,5-9,14-16,18,28H2,1-4H3,(H,29,34,35)/b13-11+
• InChIKey: PCLCFZDMMMSFAE-ACCUITESSA-N
• XLogP: 3.11
• TPSA: 145.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 16543448) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCCN(C(=O)COC(=O)/C=C/c1ccc(OCCC)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?

The InChIKey is PCLCFZDMMMSFAE-ACCUITESSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-5-9-15-30(24-25(28)31(14-6-2)27(35)29-26(24)34)22(32)18-38-23(33)13-11-19-10-12-20(37-16-7-3)21(17-19)36-8-4/h10-13,17H,5-9,14-16,18,28H2,1-4H3,(H,29,34,35)/b13-11+.

What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 530.62 g/mol, XLogP of 3.11, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16543448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).