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

C21H27N3O6 — CID 5037526

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H27N3O6/c1-13(2)11-24-19(22)18(20(27)23(3)21(24)28)16(25)12-30-17(26)10-7-14-5-8-15(29-4)9-6-14/h5-6,8-9,13H,7,10-12,22H2,1-4H3
InChIKeyJHNDNIXRCMMTOE-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.15
Rot. Bonds9

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 5037526) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID5037526
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H27N3O6/c1-13(2)11-24-19(22)18(20(27)23(3)21(24)28)16(25)12-30-17(26)10-7-14-5-8-15(29-4)9-6-14/h5-6,8-9,13H,7,10-12,22H2,1-4H3
InChIKeyJHNDNIXRCMMTOE-UHFFFAOYSA-N
XLogP1.15
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 5037526) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is JHNDNIXRCMMTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-13(2)11-24-19(22)18(20(27)23(3)21(24)28)16(25)12-30-17(26)10-7-14-5-8-15(29-4)9-6-14/h5-6,8-9,13H,7,10-12,22H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 417.46 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 5037526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).