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

C15H15N3O8 — CID 23738856

IUPAC[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCn1c(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15N3O8/c1-17-10(5-12(22)18(2)15(17)25)16-11(21)6-26-14(24)7-3-8(19)13(23)9(20)4-7/h3-5,19-20,23H,6H2,1-2H3,(H,16,21)
InChIKeyFNVPKYWOJNJZBF-UHFFFAOYSA-N
MW365.30 g/mol
LogP-1.00
Rot. Bonds4

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

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 23738856) has the molecular formula C15H15N3O8 and a molecular weight of 365.30 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID23738856
Molecular FormulaC15H15N3O8
Molecular Weight365.30 g/mol
Exact Mass365.09
IUPAC Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCn1c(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H15N3O8/c1-17-10(5-12(22)18(2)15(17)25)16-11(21)6-26-14(24)7-3-8(19)13(23)9(20)4-7/h3-5,19-20,23H,6H2,1-2H3,(H,16,21)
InChIKeyFNVPKYWOJNJZBF-UHFFFAOYSA-N
XLogP-1.00
TPSA160.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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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] 4-acetamidobenzoate
CID 23876219
[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] 2-benzoylbenzoate
CID 23799819
[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] 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-anilinobenzoate
CID 23884247
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 23881687
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 23739576
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 23851542

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 23738856) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate is Cn1c(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc(=O)n(C)c1=O.
What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is FNVPKYWOJNJZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O8/c1-17-10(5-12(22)18(2)15(17)25)16-11(21)6-26-14(24)7-3-8(19)13(23)9(20)4-7/h3-5,19-20,23H,6H2,1-2H3,(H,16,21).
What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 365.30 g/mol, XLogP of -1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23738856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).