4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile

C₂₁H₂₈N₄O₂S — CID 2765996

About 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile

4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile (PubChem CID 2765996) has the molecular formula C₂₁H₂₈N₄O₂S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile.

Molecular Properties

• Compound Name: 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile
• PubChem CID: 2765996
• Molecular Formula: C₂₁H₂₈N₄O₂S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile
• SMILES: [H]/N=c1\c2cc(OC)c(OC)cc2nc(SCCCC#N)n1C1CCCCCC1
• InChI: InChI=1S/C21H28N4O2S/c1-26-18-13-16-17(14-19(18)27-2)24-21(28-12-8-7-11-22)25(20(16)23)15-9-5-3-4-6-10-15/h13-15,23H,3-10,12H2,1-2H3/b23-20+
• InChIKey: FRFXLMHHOZWWMO-BSYVCWPDSA-N
• XLogP: 4.82
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?

The IUPAC name of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile (CID 2765996) is 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile.

What is the SMILES notation for 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?

The canonical SMILES for 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile is [H]/N=c1\c2cc(OC)c(OC)cc2nc(SCCCC#N)n1C1CCCCCC1.

What is the InChIKey of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?

The InChIKey is FRFXLMHHOZWWMO-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-26-18-13-16-17(14-19(18)27-2)24-21(28-12-8-7-11-22)25(20(16)23)15-9-5-3-4-6-10-15/h13-15,23H,3-10,12H2,1-2H3/b23-20+.

What are the key properties of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?

4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile has a molecular weight of 400.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 2765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2765996 — identifiers, structure, computed properties (public domain)

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