1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate

C₂₃H₃₀Br₂FN₃O₄S — CID 144850943

About 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate

1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate (PubChem CID 144850943) has the molecular formula C₂₃H₃₀Br₂FN₃O₄S and a molecular weight of 623.38 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate.

Molecular Properties

• Compound Name: 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate
• PubChem CID: 144850943
• Molecular Formula: C₂₃H₃₀Br₂FN₃O₄S
• Molecular Weight: 623.38 g/mol
• Exact Mass: 621.03
• IUPAC Name: 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate
• SMILES: CC.CCC(=O)OC(C)C.Fc1cccc(Br)c1.O=C(O)C1=C(CBr)NC(c2nccs2)=NC1
• InChI: InChI=1S/C9H8BrN3O2S.C6H4BrF.C6H12O2.C2H6/c10-3-6-5(9(14)15)4-12-7(13-6)8-11-1-2-16-8;7-5-2-1-3-6(8)4-5;1-4-6(7)8-5(2)3;1-2/h1-2H,3-4H2,(H,12,13)(H,14,15);1-4H;5H,4H2,1-3H3;1-2H3
• InChIKey: KOPWGFFDTWJHGA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.38
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate?

The IUPAC name of 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate (CID 144850943) is 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate.

What is the SMILES notation for 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate?

The canonical SMILES for 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate is CC.CCC(=O)OC(C)C.Fc1cccc(Br)c1.O=C(O)C1=C(CBr)NC(c2nccs2)=NC1.

What is the InChIKey of 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate?

The InChIKey is KOPWGFFDTWJHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2S.C6H4BrF.C6H12O2.C2H6/c10-3-6-5(9(14)15)4-12-7(13-6)8-11-1-2-16-8;7-5-2-1-3-6(8)4-5;1-4-6(7)8-5(2)3;1-2/h1-2H,3-4H2,(H,12,13)(H,14,15);1-4H;5H,4H2,1-3H3;1-2H3.

What are the key properties of 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate?

1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate has a molecular weight of 623.38 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate is sourced from PubChem (CID 144850943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144850943 — identifiers, structure, computed properties (public domain)

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