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

C18H21N3O5 — CID 2115812

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C18H21N3O5/c1-10(2)11-5-7-12(8-6-11)17(24)26-9-13(22)14-15(19)20(3)18(25)21(4)16(14)23/h5-8,10H,9,19H2,1-4H3
InChIKeyOZMWJQBJJBSKKN-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.83
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 2115812) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID2115812
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C18H21N3O5/c1-10(2)11-5-7-12(8-6-11)17(24)26-9-13(22)14-15(19)20(3)18(25)21(4)16(14)23/h5-8,10H,9,19H2,1-4H3
InChIKeyOZMWJQBJJBSKKN-UHFFFAOYSA-N
XLogP0.83
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-bromobenzoate
CID 2098337
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate
CID 2118534
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2360429
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2480373
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3897680
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2092416
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 2094605
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate
CID 2095886
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate
CID 2096247
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate
CID 2363935
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 2425775

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 2115812) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is OZMWJQBJJBSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10(2)11-5-7-12(8-6-11)17(24)26-9-13(22)14-15(19)20(3)18(25)21(4)16(14)23/h5-8,10H,9,19H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 359.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-propan-2-ylbenzoate is sourced from PubChem (CID 2115812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).