3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile

C22H21N5O2 — CID 112899630

About 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile

3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112899630) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 112899630
• Molecular Formula: C22H21N5O2
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.17
• IUPAC Name: 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: COc1cc2c(cc1OC)CN(c1ccnc(Nc3cccc(C#N)c3)n1)CC2
• InChI: InChI=1S/C22H21N5O2/c1-28-19-11-16-7-9-27(14-17(16)12-20(19)29-2)21-6-8-24-22(26-21)25-18-5-3-4-15(10-18)13-23/h3-6,8,10-12H,7,9,14H2,1-2H3,(H,24,25,26)
• InChIKey: CTGVPXZXYUDHNH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 83.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile (CID 112899630) is 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile is COc1cc2c(cc1OC)CN(c1ccnc(Nc3cccc(C#N)c3)n1)CC2.

What is the InChIKey of 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is CTGVPXZXYUDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-28-19-11-16-7-9-27(14-17(16)12-20(19)29-2)21-6-8-24-22(26-21)25-18-5-3-4-15(10-18)13-23/h3-6,8,10-12H,7,9,14H2,1-2H3,(H,24,25,26).

What are the key properties of 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile?

3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112899630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).