ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C22H22BrClFN3O4 — CID 10119100

About ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10119100) has the molecular formula C22H22BrClFN3O4 and a molecular weight of 526.79 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10119100
• Molecular Formula: C22H22BrClFN3O4
• Molecular Weight: 526.79 g/mol
• Exact Mass: 525.05
• IUPAC Name: ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COCCOC)NC(c2ncccc2F)=NC1c1ccc(Cl)cc1Br
• InChI: InChI=1S/C22H22BrClFN3O4/c1-3-32-22(29)18-17(12-31-10-9-30-2)27-21(20-16(25)5-4-8-26-20)28-19(18)14-7-6-13(24)11-15(14)23/h4-8,11,19H,3,9-10,12H2,1-2H3,(H,27,28)
• InChIKey: IICNFSLAMGEYML-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.79
LogP ≤ 5	4.21
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 ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 10119100) is ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COCCOC)NC(c2ncccc2F)=NC1c1ccc(Cl)cc1Br.

What is the InChIKey of ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IICNFSLAMGEYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClFN3O4/c1-3-32-22(29)18-17(12-31-10-9-30-2)27-21(20-16(25)5-4-8-26-20)28-19(18)14-7-6-13(24)11-15(14)23/h4-8,11,19H,3,9-10,12H2,1-2H3,(H,27,28).

What are the key properties of ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 526.79 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10119100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).