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

C22H19N3O6 — CID 23799819

IUPAC[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
SMILESCn1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C22H19N3O6/c1-24-17(12-19(27)25(2)22(24)30)23-18(26)13-31-21(29)16-11-7-6-10-15(16)20(28)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyNOQYKWPUMZIKBD-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.11
Rot. Bonds6

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

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 23799819) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID23799819
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
SMILESCn1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C22H19N3O6/c1-24-17(12-19(27)25(2)22(24)30)23-18(26)13-31-21(29)16-11-7-6-10-15(16)20(28)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyNOQYKWPUMZIKBD-UHFFFAOYSA-N
XLogP1.11
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
CID 23907176
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-anilinobenzoate
CID 23884247
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 23932575
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23738856
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3499392
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 23881687
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 23796277
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2335613
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23991410
[2-(ethylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621635

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate (CID 23799819) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate is Cn1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc(=O)n(C)c1=O.
What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is NOQYKWPUMZIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-24-17(12-19(27)25(2)22(24)30)23-18(26)13-31-21(29)16-11-7-6-10-15(16)20(28)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 421.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 23799819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).