ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate

C21H26N4O5 — CID 55474866

IUPACethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate
SMILESCCCCn1c(N)c(N(C)Cc2c(C(=O)OCC)oc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O5/c1-4-6-11-25-18(22)16(19(26)23-21(25)28)24(3)12-14-13-9-7-8-10-15(13)30-17(14)20(27)29-5-2/h7-10H,4-6,11-12,22H2,1-3H3,(H,23,26,28)
InChIKeyJTRGFIKXTRJAAH-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.48
Rot. Bonds8

About ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate (PubChem CID 55474866) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate
PubChem CID55474866
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate
SMILESCCCCn1c(N)c(N(C)Cc2c(C(=O)OCC)oc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O5/c1-4-6-11-25-18(22)16(19(26)23-21(25)28)24(3)12-14-13-9-7-8-10-15(13)30-17(14)20(27)29-5-2/h7-10H,4-6,11-12,22H2,1-3H3,(H,23,26,28)
InChIKeyJTRGFIKXTRJAAH-UHFFFAOYSA-N
XLogP2.48
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(methoxymethyl)-N-pentyl-1-benzofuran-2-carboxamide
CID 55341580
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 16550229
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551473
ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate
CID 55499426
6-amino-1-butyl-5-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 78834956
6-amino-1-butyl-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione
CID 78833876
6-amino-5-[1,3-benzoxazol-2-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
CID 18136975
6-amino-1-butyl-5-[3-hydroxypropyl(methyl)amino]pyrimidine-2,4-dione
CID 47150405
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41145000
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-thiophen-2-ylpropanamide
CID 17411815
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate (CID 55474866) is ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate is CCCCn1c(N)c(N(C)Cc2c(C(=O)OCC)oc3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is JTRGFIKXTRJAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-6-11-25-18(22)16(19(26)23-21(25)28)24(3)12-14-13-9-7-8-10-15(13)30-17(14)20(27)29-5-2/h7-10H,4-6,11-12,22H2,1-3H3,(H,23,26,28).
What are the key properties of ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55474866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).