2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline

C₁₇H₁₇ClN₂O₂ — CID 86052649

About 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline

2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline (PubChem CID 86052649) has the molecular formula C₁₇H₁₇ClN₂O₂ and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline
• PubChem CID: 86052649
• Molecular Formula: C₁₇H₁₇ClN₂O₂
• Molecular Weight: 316.79 g/mol
• Exact Mass: 316.10
• IUPAC Name: 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline
• SMILES: COC1(OC)N=C(c2ccc(Cl)cc2)N(C)c2ccccc21
• InChI: InChI=1S/C17H17ClN2O2/c1-20-15-7-5-4-6-14(15)17(21-2,22-3)19-16(20)12-8-10-13(18)11-9-12/h4-11H,1-3H3
• InChIKey: ZKUCSIDVDDXPMV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.79
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline?

The IUPAC name of 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline (CID 86052649) is 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline.

What is the SMILES notation for 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline?

The canonical SMILES for 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline is COC1(OC)N=C(c2ccc(Cl)cc2)N(C)c2ccccc21.

What is the InChIKey of 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline?

The InChIKey is ZKUCSIDVDDXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-20-15-7-5-4-6-14(15)17(21-2,22-3)19-16(20)12-8-10-13(18)11-9-12/h4-11H,1-3H3.

What are the key properties of 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline?

2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline has a molecular weight of 316.79 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4,4-dimethoxy-1-methylquinazoline is sourced from PubChem (CID 86052649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86052649 — identifiers, structure, computed properties (public domain)

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