6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione

C24H22FN3O8 — CID 73212514

About 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 73212514) has the molecular formula C24H22FN3O8 and a molecular weight of 499.45 g/mol. Its IUPAC name is 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 73212514
• Molecular Formula: C24H22FN3O8
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.14
• IUPAC Name: 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1cc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1O
• InChI: InChI=1S/C24H22FN3O8/c1-27-21(26)18(22(31)28(2)24(27)33)16(10-7-14(34-3)20(30)15(8-10)35-4)17-19(29)12-9-11(25)5-6-13(12)36-23(17)32/h5-9,16,29-30H,26H2,1-4H3
• InChIKey: ZGTHBZQYKNWWAS-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 159.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 73212514) is 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione is COc1cc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1O.

What is the InChIKey of 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is ZGTHBZQYKNWWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O8/c1-27-21(26)18(22(31)28(2)24(27)33)16(10-7-14(34-3)20(30)15(8-10)35-4)17-19(29)12-9-11(25)5-6-13(12)36-23(17)32/h5-9,16,29-30H,26H2,1-4H3.

What are the key properties of 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 499.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 73212514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).