6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione

C27H13Cl2F2N7O2 — CID 178058924

About 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione

6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058924) has the molecular formula C27H13Cl2F2N7O2 and a molecular weight of 576.35 g/mol. Its IUPAC name is 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
• PubChem CID: 178058924
• Molecular Formula: C27H13Cl2F2N7O2
• Molecular Weight: 576.35 g/mol
• Exact Mass: 575.05
• IUPAC Name: 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
• SMILES: C#CCn1c(-c2cnc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3ccccc23)c1=O
• InChI: InChI=1S/C27H13Cl2F2N7O2/c1-2-7-36-23(15-8-17(28)25(29)33-12-15)24(38-21-10-19(31)18(30)9-20(21)34-35-38)26(39)37(27(36)40)22-13-32-11-14-5-3-4-6-16(14)22/h1,3-6,8-13H,7H2
• InChIKey: KFYVFZNCPSWBML-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 100.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.35
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058924) is 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2cnc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3ccccc23)c1=O.

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

The InChIKey is KFYVFZNCPSWBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13Cl2F2N7O2/c1-2-7-36-23(15-8-17(28)25(29)33-12-15)24(38-21-10-19(31)18(30)9-20(21)34-35-38)26(39)37(27(36)40)22-13-32-11-14-5-3-4-6-16(14)22/h1,3-6,8-13H,7H2.

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

6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 576.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).