1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine

C22H23FN6 — CID 58638819

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 58638819) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine
• PubChem CID: 58638819
• Molecular Formula: C22H23FN6
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.20
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine
• SMILES: Cc1cc(C)nc(/N=C(/N)Nc2ccc(N3CCc4ccccc4C3)c(F)c2)n1
• InChI: InChI=1S/C22H23FN6/c1-14-11-15(2)26-22(25-14)28-21(24)27-18-7-8-20(19(23)12-18)29-10-9-16-5-3-4-6-17(16)13-29/h3-8,11-12H,9-10,13H2,1-2H3,(H3,24,25,26,27,28)
• InChIKey: CEVCEMWBBWWRCX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 79.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 58638819) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine.

What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine is Cc1cc(C)nc(/N=C(/N)Nc2ccc(N3CCc4ccccc4C3)c(F)c2)n1.

What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?

The InChIKey is CEVCEMWBBWWRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6/c1-14-11-15(2)26-22(25-14)28-21(24)27-18-7-8-20(19(23)12-18)29-10-9-16-5-3-4-6-17(16)13-29/h3-8,11-12H,9-10,13H2,1-2H3,(H3,24,25,26,27,28).

What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 390.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 58638819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).