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

C21H26N4O6 — CID 18277682

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCOCCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O6/c1-13-10-15(13)20(28)31-12-16(26)24(8-9-30-2)17-18(22)25(21(29)23-19(17)27)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,22H2,1-2H3,(H,23,27,29)
InChIKeyCDVZSZWZLIFEPF-UHFFFAOYSA-N
MW430.46 g/mol
LogP0.35
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 18277682) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID18277682
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCOCCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O6/c1-13-10-15(13)20(28)31-12-16(26)24(8-9-30-2)17-18(22)25(21(29)23-19(17)27)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,22H2,1-2H3,(H,23,27,29)
InChIKeyCDVZSZWZLIFEPF-UHFFFAOYSA-N
XLogP0.35
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.35
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-[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
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 24980941

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 18277682) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is COCCN(C(=O)COC(=O)C1CC1C)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] 2-methylcyclopropane-1-carboxylate?
The InChIKey is CDVZSZWZLIFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-13-10-15(13)20(28)31-12-16(26)24(8-9-30-2)17-18(22)25(21(29)23-19(17)27)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,22H2,1-2H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 0.35, 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] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 18277682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).