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

C15H15N3O5 — CID 23907176

IUPAC[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
SMILESCn1c(NC(=O)COC(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15N3O5/c1-17-11(8-13(20)18(2)15(17)22)16-12(19)9-23-14(21)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,19)
InChIKeyJBLVQYQYDWTPFU-UHFFFAOYSA-N
MW317.30 g/mol
LogP-0.12
Rot. Bonds4

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

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate (PubChem CID 23907176) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
PubChem CID23907176
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
SMILESCn1c(NC(=O)COC(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15N3O5/c1-17-11(8-13(20)18(2)15(17)22)16-12(19)9-23-14(21)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,19)
InChIKeyJBLVQYQYDWTPFU-UHFFFAOYSA-N
XLogP-0.12
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23799819
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 23876219
[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-anilinobenzoate
CID 23884247
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23991410
[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-dimethylbenzoate
CID 23932575
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23792165
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 23796277
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25041525
[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] 2-(3-fluorophenoxy)acetate
CID 23964696

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate (CID 23907176) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate is Cn1c(NC(=O)COC(=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] benzoate?
The InChIKey is JBLVQYQYDWTPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-17-11(8-13(20)18(2)15(17)22)16-12(19)9-23-14(21)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,19).
What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate?
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate has a molecular weight of 317.30 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 23907176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).