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

C32H27N5O5 — CID 73212510

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

6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 73212510) has the molecular formula C32H27N5O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 73212510
• Molecular Formula: C32H27N5O5
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.20
• IUPAC Name: 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: Cc1ccc2oc(=O)c(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1
• InChI: InChI=1S/C32H27N5O5/c1-18-14-15-23-21(16-18)28(38)25(31(40)42-23)24(26-29(33)35(2)32(41)36(3)30(26)39)22-17-37(20-12-8-5-9-13-20)34-27(22)19-10-6-4-7-11-19/h4-17,24,38H,33H2,1-3H3
• InChIKey: ZBLUFIDJHARACV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	3.82
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-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 73212510) is 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc2oc(=O)c(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1.

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

The InChIKey is ZBLUFIDJHARACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O5/c1-18-14-15-23-21(16-18)28(38)25(31(40)42-23)24(26-29(33)35(2)32(41)36(3)30(26)39)22-17-37(20-12-8-5-9-13-20)34-27(22)19-10-6-4-7-11-19/h4-17,24,38H,33H2,1-3H3.

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

6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 561.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 73212510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).