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

C32H26FN5O6 — CID 73212585

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

6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 73212585) has the molecular formula C32H26FN5O6 and a molecular weight of 595.59 g/mol. Its IUPAC name is 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 73212585
• Molecular Formula: C32H26FN5O6
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.19
• IUPAC Name: 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C32H26FN5O6/c1-36-29(34)26(30(40)37(2)32(36)42)24(25-28(39)21-15-18(33)11-14-23(21)44-31(25)41)22-16-38(19-7-5-4-6-8-19)35-27(22)17-9-12-20(43-3)13-10-17/h4-16,24,39H,34H2,1-3H3
• InChIKey: JMWSDVDYLLTIMS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 147.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 73212585) is 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.

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

The InChIKey is JMWSDVDYLLTIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O6/c1-36-29(34)26(30(40)37(2)32(36)42)24(25-28(39)21-15-18(33)11-14-23(21)44-31(25)41)22-16-38(19-7-5-4-6-8-19)35-27(22)17-9-12-20(43-3)13-10-17/h4-16,24,39H,34H2,1-3H3.

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

6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 595.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 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)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 73212585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).