6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride

C40H50ClN5O5 — CID 162217910

About 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride

6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride (PubChem CID 162217910) has the molecular formula C40H50ClN5O5 and a molecular weight of 716.32 g/mol. Its IUPAC name is 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride
• PubChem CID: 162217910
• Molecular Formula: C40H50ClN5O5
• Molecular Weight: 716.32 g/mol
• Exact Mass: 715.35
• IUPAC Name: 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCCC)c(OCCCC)cc23)c1.CCCCOc1cc2nc[nH]c(=O)c2cc1OCCCC.Cl
• InChI: InChI=1S/C24H27N3O2.C16H22N2O3.ClH/c1-4-7-12-28-22-15-20-21(16-23(22)29-13-8-5-2)25-17-26-24(20)27-19-11-9-10-18(6-3)14-19;1-3-5-7-20-14-9-12-13(17-11-18-16(12)19)10-15(14)21-8-6-4-2;/h3,9-11,14-17H,4-5,7-8,12-13H2,1-2H3,(H,25,26,27);9-11H,3-8H2,1-2H3,(H,17,18,19);1H
• InChIKey: ZTSKDMREUBBUSW-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.32
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride?

The IUPAC name of 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride (CID 162217910) is 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride.

What is the SMILES notation for 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride?

The canonical SMILES for 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(OCCCC)c(OCCCC)cc23)c1.CCCCOc1cc2nc[nH]c(=O)c2cc1OCCCC.Cl.

What is the InChIKey of 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride?

The InChIKey is ZTSKDMREUBBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C16H22N2O3.ClH/c1-4-7-12-28-22-15-20-21(16-23(22)29-13-8-5-2)25-17-26-24(20)27-19-11-9-10-18(6-3)14-19;1-3-5-7-20-14-9-12-13(17-11-18-16(12)19)10-15(14)21-8-6-4-2;/h3,9-11,14-17H,4-5,7-8,12-13H2,1-2H3,(H,25,26,27);9-11H,3-8H2,1-2H3,(H,17,18,19);1H.

What are the key properties of 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride?

6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride has a molecular weight of 716.32 g/mol, XLogP of 9.42, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 162217910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).