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

C22H26N4O7 — CID 43032737

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc3ccccc3o2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26N4O7/c1-3-4-9-26-19(23)18(20(28)24-22(26)30)25(10-11-31-2)17(27)13-32-21(29)16-12-14-7-5-6-8-15(14)33-16/h5-8,12H,3-4,9-11,13,23H2,1-2H3,(H,24,28,30)
InChIKeyQUAJSIOVRBHENV-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.50
Rot. Bonds10

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 43032737) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID43032737
Molecular FormulaC22H26N4O7
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc3ccccc3o2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26N4O7/c1-3-4-9-26-19(23)18(20(28)24-22(26)30)25(10-11-31-2)17(27)13-32-21(29)16-12-14-7-5-6-8-15(14)33-16/h5-8,12H,3-4,9-11,13,23H2,1-2H3,(H,24,28,30)
InChIKeyQUAJSIOVRBHENV-UHFFFAOYSA-N
XLogP1.50
TPSA149.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide
CID 8838834
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 16539566
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18290339
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 27879371
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 43012529
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide
CID 8829038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717753
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 24687834
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135870952
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2650964

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 43032737) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc3ccccc3o2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is QUAJSIOVRBHENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7/c1-3-4-9-26-19(23)18(20(28)24-22(26)30)25(10-11-31-2)17(27)13-32-21(29)16-12-14-7-5-6-8-15(14)33-16/h5-8,12H,3-4,9-11,13,23H2,1-2H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 43032737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).