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

C13H15N3O7 — CID 2449397

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O
InChIInChI=1S/C13H15N3O7/c1-15-10(14)9(11(18)16(2)13(15)20)7(17)5-23-12(19)8-6-21-3-4-22-8/h6H,3-5,14H2,1-2H3
InChIKeyWUHUPHFONZEEKH-UHFFFAOYSA-N
MW325.28 g/mol
LogP-1.72
Rot. Bonds4

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2449397) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2449397
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O
InChIInChI=1S/C13H15N3O7/c1-15-10(14)9(11(18)16(2)13(15)20)7(17)5-23-12(19)8-6-21-3-4-22-8/h6H,3-5,14H2,1-2H3
InChIKeyWUHUPHFONZEEKH-UHFFFAOYSA-N
XLogP-1.72
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2449397) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is WUHUPHFONZEEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-15-10(14)9(11(18)16(2)13(15)20)7(17)5-23-12(19)8-6-21-3-4-22-8/h6H,3-5,14H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 325.28 g/mol, XLogP of -1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2449397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).