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

C18H20BN7O3 — CID 153358315

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

2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 153358315) has the molecular formula C18H20BN7O3 and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-(hydroxymethyl)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-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 153358315
• Molecular Formula: C18H20BN7O3
• Molecular Weight: 393.22 g/mol
• Exact Mass: 393.17
• IUPAC Name: 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: N#CB1CCc2nc(N3CCN(c4ncc(C(=O)O)cn4)C(CO)C3)ncc2C1
• InChI: InChI=1S/C18H20BN7O3/c20-11-19-2-1-15-12(5-19)6-23-18(24-15)25-3-4-26(14(9-25)10-27)17-21-7-13(8-22-17)16(28)29/h6-8,14,27H,1-5,9-10H2,(H,28,29)
• InChIKey: AJWFHBKCBVGSCP-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.22
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)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-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 153358315) is 2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is N#CB1CCc2nc(N3CCN(c4ncc(C(=O)O)cn4)C(CO)C3)ncc2C1.

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

The InChIKey is AJWFHBKCBVGSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN7O3/c20-11-19-2-1-15-12(5-19)6-23-18(24-15)25-3-4-26(14(9-25)10-27)17-21-7-13(8-22-17)16(28)29/h6-8,14,27H,1-5,9-10H2,(H,28,29).

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

2-[4-(6-cyano-7,8-dihydro-5H-borinino[4,3-d]pyrimidin-2-yl)-2-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 393.22 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 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-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 153358315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).