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

C21H27N3O8 — CID 3906039

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1OC
InChIInChI=1S/C21H27N3O8/c1-11(2)9-24-18(22)17(19(26)23(3)21(24)28)13(25)10-32-20(27)12-7-15(30-5)16(31-6)8-14(12)29-4/h7-8,11H,9-10,22H2,1-6H3
InChIKeyVROICMUTGYSKJA-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.85
Rot. Bonds9

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 3906039) has the molecular formula C21H27N3O8 and a molecular weight of 449.46 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID3906039
Molecular FormulaC21H27N3O8
Molecular Weight449.46 g/mol
Exact Mass449.18
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1OC
InChIInChI=1S/C21H27N3O8/c1-11(2)9-24-18(22)17(19(26)23(3)21(24)28)13(25)10-32-20(27)12-7-15(30-5)16(31-6)8-14(12)29-4/h7-8,11H,9-10,22H2,1-6H3
InChIKeyVROICMUTGYSKJA-UHFFFAOYSA-N
XLogP0.85
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 3906039) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1OC.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is VROICMUTGYSKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O8/c1-11(2)9-24-18(22)17(19(26)23(3)21(24)28)13(25)10-32-20(27)12-7-15(30-5)16(31-6)8-14(12)29-4/h7-8,11H,9-10,22H2,1-6H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 449.46 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 3906039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).