6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine

C₂₁H₂₃N₃O₄S — CID 1482686

About 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine

6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine (PubChem CID 1482686) has the molecular formula C₂₁H₂₃N₃O₄S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine.

Molecular Properties

• Compound Name: 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine
• PubChem CID: 1482686
• Molecular Formula: C₂₁H₂₃N₃O₄S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine
• SMILES: [H]/N=c1/c2cc(OC)c(OC)cc2nc(SC[C@H]2CO2)n1Cc1ccc(OC)cc1
• InChI: InChI=1S/C21H23N3O4S/c1-25-14-6-4-13(5-7-14)10-24-20(22)16-8-18(26-2)19(27-3)9-17(16)23-21(24)29-12-15-11-28-15/h4-9,15,22H,10-12H2,1-3H3/b22-20-/t15-/m1/s1
• InChIKey: MNIGGLRMRSFAHO-BQHWHHKNSA-N
• XLogP: 3.08
• TPSA: 81.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?

The IUPAC name of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine (CID 1482686) is 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine.

What is the SMILES notation for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?

The canonical SMILES for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SC[C@H]2CO2)n1Cc1ccc(OC)cc1.

What is the InChIKey of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?

The InChIKey is MNIGGLRMRSFAHO-BQHWHHKNSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-25-14-6-4-13(5-7-14)10-24-20(22)16-8-18(26-2)19(27-3)9-17(16)23-21(24)29-12-15-11-28-15/h4-9,15,22H,10-12H2,1-3H3/b22-20-/t15-/m1/s1.

What are the key properties of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?

6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine has a molecular weight of 413.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine is sourced from PubChem (CID 1482686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1482686 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.