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

C32H26ClN5O5 — CID 77108214

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

6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 77108214) has the molecular formula C32H26ClN5O5 and a molecular weight of 596.04 g/mol. Its IUPAC name is 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 77108214
• Molecular Formula: C32H26ClN5O5
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.16
• IUPAC Name: 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(Cl)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C32H26ClN5O5/c1-17-9-11-18(12-10-17)27-22(16-38(35-27)20-7-5-4-6-8-20)24(26-29(34)36(2)32(42)37(3)30(26)40)25-28(39)21-15-19(33)13-14-23(21)43-31(25)41/h4-16,24,39H,34H2,1-3H3
• InChIKey: WZWDTYAESNRDFQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 77108214) is 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(Cl)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.

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

The InChIKey is WZWDTYAESNRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN5O5/c1-17-9-11-18(12-10-17)27-22(16-38(35-27)20-7-5-4-6-8-20)24(26-29(34)36(2)32(42)37(3)30(26)40)25-28(39)21-15-19(33)13-14-23(21)43-31(25)41/h4-16,24,39H,34H2,1-3H3.

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

6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 596.04 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 77108214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).