[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C22H24N4O6 — CID 25162400

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N4O6/c1-4-25(17(27)12-31-21(29)16-10-13(2)32-14(16)3)18-19(23)26(22(30)24-20(18)28)11-15-8-6-5-7-9-15/h5-10H,4,11-12,23H2,1-3H3,(H,24,28,30)
InChIKeyXGBDSQSILIPIGD-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.59
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 25162400) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID25162400
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N4O6/c1-4-25(17(27)12-31-21(29)16-10-13(2)32-14(16)3)18-19(23)26(22(30)24-20(18)28)11-15-8-6-5-7-9-15/h5-10H,4,11-12,23H2,1-3H3,(H,24,28,30)
InChIKeyXGBDSQSILIPIGD-UHFFFAOYSA-N
XLogP1.59
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 25162400) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is CCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is XGBDSQSILIPIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-4-25(17(27)12-31-21(29)16-10-13(2)32-14(16)3)18-19(23)26(22(30)24-20(18)28)11-15-8-6-5-7-9-15/h5-10H,4,11-12,23H2,1-3H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 25162400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).