[2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C29H27N5O5 — CID 25218730

About [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 25218730) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 25218730
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N2CCc3ccccc3C2)c(OC)n1
• InChI: InChI=1S/C29H27N5O5/c1-36-25-10-8-21(27(32-25)37-2)26-22(28(35)34-12-11-19-5-3-4-6-20(19)16-34)15-31-29(33-26)30-14-18-7-9-23-24(13-18)39-17-38-23/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H,30,31,33)
• InChIKey: OZXGGGXGTIWICH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 25218730) is [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N2CCc3ccccc3C2)c(OC)n1.

What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is OZXGGGXGTIWICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-36-25-10-8-21(27(32-25)37-2)26-22(28(35)34-12-11-19-5-3-4-6-20(19)16-34)15-31-29(33-26)30-14-18-7-9-23-24(13-18)39-17-38-23/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H,30,31,33).

What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 525.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 25218730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).