[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

C21H27N3O7 — CID 55317960

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C21H27N3O7/c1-13(2)11-24-19(22)18(20(27)23(3)21(24)28)14(25)12-31-17(26)9-10-30-16-8-6-5-7-15(16)29-4/h5-8,13H,9-12,22H2,1-4H3
InChIKeyCCWLFGVBHRHVPJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.99
Rot. Bonds10

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (PubChem CID 55317960) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
PubChem CID55317960
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C21H27N3O7/c1-13(2)11-24-19(22)18(20(27)23(3)21(24)28)14(25)12-31-17(26)9-10-30-16-8-6-5-7-15(16)29-4/h5-8,13H,9-12,22H2,1-4H3
InChIKeyCCWLFGVBHRHVPJ-UHFFFAOYSA-N
XLogP0.99
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (CID 55317960) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is COc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The InChIKey is CCWLFGVBHRHVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-13(2)11-24-19(22)18(20(27)23(3)21(24)28)14(25)12-31-17(26)9-10-30-16-8-6-5-7-15(16)29-4/h5-8,13H,9-12,22H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate has a molecular weight of 433.46 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is sourced from PubChem (CID 55317960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).