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

C22H19N3O6 — CID 2425775

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H19N3O6/c1-24-19(23)17(20(28)25(2)22(24)30)16(26)12-31-21(29)15-11-7-6-10-14(15)18(27)13-8-4-3-5-9-13/h3-11H,12,23H2,1-2H3
InChIKeyPNOXLPJDDAWHRP-UHFFFAOYSA-N
MW421.41 g/mol
LogP0.94
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2425775) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2425775
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H19N3O6/c1-24-19(23)17(20(28)25(2)22(24)30)16(26)12-31-21(29)15-11-7-6-10-14(15)18(27)13-8-4-3-5-9-13/h3-11H,12,23H2,1-2H3
InChIKeyPNOXLPJDDAWHRP-UHFFFAOYSA-N
XLogP0.94
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-benzoylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate (CID 2425775) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate is Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)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-benzoylbenzoate?
The InChIKey is PNOXLPJDDAWHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-24-19(23)17(20(28)25(2)22(24)30)16(26)12-31-21(29)15-11-7-6-10-14(15)18(27)13-8-4-3-5-9-13/h3-11H,12,23H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 421.41 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-benzoylbenzoate is sourced from PubChem (CID 2425775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).