6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione

C22H25N5O5S — CID 46815004

About 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 46815004) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 46815004
• Molecular Formula: C22H25N5O5S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.16
• IUPAC Name: 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C22H25N5O5S/c1-5-27-14(13-6-7-15-16(10-13)32-9-8-31-15)11-24-21(27)33-12(2)18(28)17-19(23)25(3)22(30)26(4)20(17)29/h6-7,10-12H,5,8-9,23H2,1-4H3
• InChIKey: ULGOBNMPUGOXME-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 46815004) is 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is ULGOBNMPUGOXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-5-27-14(13-6-7-15-16(10-13)32-9-8-31-15)11-24-21(27)33-12(2)18(28)17-19(23)25(3)22(30)26(4)20(17)29/h6-7,10-12H,5,8-9,23H2,1-4H3.

What are the key properties of 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 471.54 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 46815004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).