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

C18H21N3O8 — CID 2116726

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1OC
InChIInChI=1S/C18H21N3O8/c1-20-15(19)12(16(23)21(2)18(20)25)10(22)8-29-17(24)9-6-7-11(26-3)14(28-5)13(9)27-4/h6-7H,8,19H2,1-5H3
InChIKeyZEXKJOUKUFDUNE-UHFFFAOYSA-N
MW407.38 g/mol
LogP-0.27
Rot. Bonds7

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2116726) has the molecular formula C18H21N3O8 and a molecular weight of 407.38 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2116726
Molecular FormulaC18H21N3O8
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1OC
InChIInChI=1S/C18H21N3O8/c1-20-15(19)12(16(23)21(2)18(20)25)10(22)8-29-17(24)9-6-7-11(26-3)14(28-5)13(9)27-4/h6-7H,8,19H2,1-5H3
InChIKeyZEXKJOUKUFDUNE-UHFFFAOYSA-N
XLogP-0.27
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.38
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 3325354
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 3979174
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 3302099
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 35989456
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 43016285
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3474098
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3906039
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2,3,4-trimethoxybenzoate
CID 8610653
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514869
6-amino-5-[2-(2-methoxy-N-methylanilino)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 47057162
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 16527168

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2116726) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1OC.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is ZEXKJOUKUFDUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8/c1-20-15(19)12(16(23)21(2)18(20)25)10(22)8-29-17(24)9-6-7-11(26-3)14(28-5)13(9)27-4/h6-7H,8,19H2,1-5H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 407.38 g/mol, XLogP of -0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2116726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).