2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C20H25BN8O2 — CID 153358400

About 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 153358400) has the molecular formula C20H25BN8O2 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 153358400
• Molecular Formula: C20H25BN8O2
• Molecular Weight: 420.29 g/mol
• Exact Mass: 420.22
• IUPAC Name: 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CN(C)CC1CN(c2ncc3c(n2)CCB(C#N)C3)CCN1c1ncc(C(=O)O)cn1
• InChI: InChI=1S/C20H25BN8O2/c1-27(2)11-16-12-28(5-6-29(16)19-23-9-15(10-24-19)18(30)31)20-25-8-14-7-21(13-22)4-3-17(14)26-20/h8-10,16H,3-7,11-12H2,1-2H3,(H,30,31)
• InChIKey: GKCIQUJDNJQCHF-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.29
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 153358400) is 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CN(C)CC1CN(c2ncc3c(n2)CCB(C#N)C3)CCN1c1ncc(C(=O)O)cn1.

What is the InChIKey of 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is GKCIQUJDNJQCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN8O2/c1-27(2)11-16-12-28(5-6-29(16)19-23-9-15(10-24-19)18(30)31)20-25-8-14-7-21(13-22)4-3-17(14)26-20/h8-10,16H,3-7,11-12H2,1-2H3,(H,30,31).

What are the key properties of 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 420.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-[(dimethylamino)methyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 153358400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).