3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid

C19H14BrClFN3O5S — CID 151876657

About 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid

3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid (PubChem CID 151876657) has the molecular formula C19H14BrClFN3O5S and a molecular weight of 530.76 g/mol. Its IUPAC name is 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid
• PubChem CID: 151876657
• Molecular Formula: C19H14BrClFN3O5S
• Molecular Weight: 530.76 g/mol
• Exact Mass: 528.95
• IUPAC Name: 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid
• SMILES: CC1=CN(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)C(S(=O)(=O)O)NC1=O
• InChI: InChI=1S/C19H14BrClFN3O5S/c1-10-8-25(19(24-18(10)26)31(27,28)29)9-12-2-3-15(20)17(16(12)22)30-14-5-11(7-23)4-13(21)6-14/h2-6,8,19H,9H2,1H3,(H,24,26)(H,27,28,29)
• InChIKey: SNVCTQWFQZLIPZ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid?

The IUPAC name of 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid (CID 151876657) is 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid.

What is the SMILES notation for 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid?

The canonical SMILES for 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid is CC1=CN(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)C(S(=O)(=O)O)NC1=O.

What is the InChIKey of 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid?

The InChIKey is SNVCTQWFQZLIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFN3O5S/c1-10-8-25(19(24-18(10)26)31(27,28)29)9-12-2-3-15(20)17(16(12)22)30-14-5-11(7-23)4-13(21)6-14/h2-6,8,19H,9H2,1H3,(H,24,26)(H,27,28,29).

What are the key properties of 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid?

3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid has a molecular weight of 530.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid is sourced from PubChem (CID 151876657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).