3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride

C32H46Cl2N6O4 — CID 142700143

About 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride

3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride (PubChem CID 142700143) has the molecular formula C32H46Cl2N6O4 and a molecular weight of 649.66 g/mol. Its IUPAC name is 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride
• PubChem CID: 142700143
• Molecular Formula: C32H46Cl2N6O4
• Molecular Weight: 649.66 g/mol
• Exact Mass: 648.30
• IUPAC Name: 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride
• SMILES: CCCCCCN(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O.Cl.Cl
• InChI: InChI=1S/C32H44N6O4.2ClH/c1-2-3-4-10-20-36(22-13-24-38-30(40)26-15-6-8-17-28(26)35-32(38)42)21-11-9-18-33-19-12-23-37-29(39)25-14-5-7-16-27(25)34-31(37)41;;/h5-8,14-17,33H,2-4,9-13,18-24H2,1H3,(H,34,41)(H,35,42);2*1H
• InChIKey: LBWJNSKQUFGAFJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 124.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride?

The IUPAC name of 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride (CID 142700143) is 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride.

What is the SMILES notation for 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride?

The canonical SMILES for 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride is CCCCCCN(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O.Cl.Cl.

What is the InChIKey of 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride?

The InChIKey is LBWJNSKQUFGAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4.2ClH/c1-2-3-4-10-20-36(22-13-24-38-30(40)26-15-6-8-17-28(26)35-32(38)42)21-11-9-18-33-19-12-23-37-29(39)25-14-5-7-16-27(25)34-31(37)41;;/h5-8,14-17,33H,2-4,9-13,18-24H2,1H3,(H,34,41)(H,35,42);2*1H.

What are the key properties of 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride?

3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride has a molecular weight of 649.66 g/mol, XLogP of 4.27, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride is sourced from PubChem (CID 142700143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).