5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione

C28H16Cl2N6O2 — CID 178059054

About 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione

5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178059054) has the molecular formula C28H16Cl2N6O2 and a molecular weight of 539.38 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
• PubChem CID: 178059054
• Molecular Formula: C28H16Cl2N6O2
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.07
• IUPAC Name: 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
• SMILES: C#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3ccccc32)c(=O)n(-c2cncc3ccccc23)c1=O
• InChI: InChI=1S/C28H16Cl2N6O2/c1-2-13-34-25(17-11-12-20(29)21(30)14-17)26(36-23-10-6-5-9-22(23)32-33-36)27(37)35(28(34)38)24-16-31-15-18-7-3-4-8-19(18)24/h1,3-12,14-16H,13H2
• InChIKey: BSQZNAJUCUNFEL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 87.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?

The IUPAC name of 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178059054) is 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione.

What is the SMILES notation for 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?

The canonical SMILES for 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3ccccc32)c(=O)n(-c2cncc3ccccc23)c1=O.

What is the InChIKey of 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?

The InChIKey is BSQZNAJUCUNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N6O2/c1-2-13-34-25(17-11-12-20(29)21(30)14-17)26(36-23-10-6-5-9-22(23)32-33-36)27(37)35(28(34)38)24-16-31-15-18-7-3-4-8-19(18)24/h1,3-12,14-16H,13H2.

What are the key properties of 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?

5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 539.38 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).