[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate

C20H24N4O6 — CID 8588737

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESCOCCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N4O6/c1-29-10-9-23(15(25)12-30-19(27)14-7-8-14)16-17(21)24(20(28)22-18(16)26)11-13-5-3-2-4-6-13/h2-6,14H,7-12,21H2,1H3,(H,22,26,28)
InChIKeyZSCKQVNDKJGPRO-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.10
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 8588737) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID8588737
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESCOCCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N4O6/c1-29-10-9-23(15(25)12-30-19(27)14-7-8-14)16-17(21)24(20(28)22-18(16)26)11-13-5-3-2-4-6-13/h2-6,14H,7-12,21H2,1H3,(H,22,26,28)
InChIKeyZSCKQVNDKJGPRO-UHFFFAOYSA-N
XLogP0.10
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(Benzylcarbamoylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 3889313
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4791347
6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 2429003
2-(4-amino-3-butyl-5-morpholin-4-yl-2,6-dioxopyrimidin-1-yl)-N-(1-phenylethyl)acetamide
CID 4221772
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8850426
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16548946
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24687765
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 24818118
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 24979030
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24980189
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 24980262
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 24980366

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate (CID 8588737) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate is COCCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is ZSCKQVNDKJGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-29-10-9-23(15(25)12-30-19(27)14-7-8-14)16-17(21)24(20(28)22-18(16)26)11-13-5-3-2-4-6-13/h2-6,14H,7-12,21H2,1H3,(H,22,26,28).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 416.43 g/mol, XLogP of 0.10, 9 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)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 8588737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).