methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C21H19BrF3N3O4 — CID 10301333

About methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10301333) has the molecular formula C21H19BrF3N3O4 and a molecular weight of 514.30 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10301333
• Molecular Formula: C21H19BrF3N3O4
• Molecular Weight: 514.30 g/mol
• Exact Mass: 513.05
• IUPAC Name: methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCCOCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)N=C(c2ncc(F)cc2F)N1
• InChI: InChI=1S/C21H19BrF3N3O4/c1-30-5-6-32-10-16-17(21(29)31-2)18(13-4-3-11(23)7-14(13)22)28-20(27-16)19-15(25)8-12(24)9-26-19/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,27,28)
• InChIKey: WLRUGQICFNCKSH-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.30
LogP ≤ 5	3.44
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 methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 10301333) is methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is COCCOCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)N=C(c2ncc(F)cc2F)N1.

What is the InChIKey of methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is WLRUGQICFNCKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O4/c1-30-5-6-32-10-16-17(21(29)31-2)18(13-4-3-11(23)7-14(13)22)28-20(27-16)19-15(25)8-12(24)9-26-19/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,27,28).

What are the key properties of methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 514.30 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10301333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).