[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C20H27BrN4O6 — CID 4831404

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCCCCCN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H27BrN4O6/c1-3-5-7-11-24(15(26)12-30-19(28)13-8-9-14(21)31-13)16-17(22)25(10-6-4-2)20(29)23-18(16)27/h8-9H,3-7,10-12,22H2,1-2H3,(H,23,27,29)
InChIKeyYTRVKEPKAXPKSE-UHFFFAOYSA-N
MW499.36 g/mol
LogP2.65
Rot. Bonds11

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 4831404) has the molecular formula C20H27BrN4O6 and a molecular weight of 499.36 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID4831404
Molecular FormulaC20H27BrN4O6
Molecular Weight499.36 g/mol
Exact Mass498.11
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCCCCCN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H27BrN4O6/c1-3-5-7-11-24(15(26)12-30-19(28)13-8-9-14(21)31-13)16-17(22)25(10-6-4-2)20(29)23-18(16)27/h8-9H,3-7,10-12,22H2,1-2H3,(H,23,27,29)
InChIKeyYTRVKEPKAXPKSE-UHFFFAOYSA-N
XLogP2.65
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 4831404) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is CCCCCN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is YTRVKEPKAXPKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O6/c1-3-5-7-11-24(15(26)12-30-19(28)13-8-9-14(21)31-13)16-17(22)25(10-6-4-2)20(29)23-18(16)27/h8-9H,3-7,10-12,22H2,1-2H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 499.36 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4831404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).