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

C23H21N3O7 — CID 2480373

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1
InChIInChI=1S/C23H21N3O7/c1-13(27)33-17-10-8-15(9-11-17)14-4-6-16(7-5-14)22(30)32-12-18(28)19-20(24)25(2)23(31)26(3)21(19)29/h4-11H,12,24H2,1-3H3
InChIKeyNBLGHAKQWAMSKC-UHFFFAOYSA-N
MW451.44 g/mol
LogP1.30
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 2480373) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID2480373
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1
InChIInChI=1S/C23H21N3O7/c1-13(27)33-17-10-8-15(9-11-17)14-4-6-16(7-5-14)22(30)32-12-18(28)19-20(24)25(2)23(31)26(3)21(19)29/h4-11H,12,24H2,1-3H3
InChIKeyNBLGHAKQWAMSKC-UHFFFAOYSA-N
XLogP1.30
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (CID 2480373) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is NBLGHAKQWAMSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-13(27)33-17-10-8-15(9-11-17)14-4-6-16(7-5-14)22(30)32-12-18(28)19-20(24)25(2)23(31)26(3)21(19)29/h4-11H,12,24H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 451.44 g/mol, XLogP of 1.30, 6 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] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 2480373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).