4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C21H22Cl2FN3O3S — CID 156689960

About 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 156689960) has the molecular formula C21H22Cl2FN3O3S and a molecular weight of 486.40 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 156689960
• Molecular Formula: C21H22Cl2FN3O3S
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.07
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: O=C(O)C1=C(COCCCCCCCl)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C21H22Cl2FN3O3S/c22-7-3-1-2-4-9-30-12-16-17(21(28)29)18(14-6-5-13(24)11-15(14)23)27-19(26-16)20-25-8-10-31-20/h5-6,8,10-11,18H,1-4,7,9,12H2,(H,26,27)(H,28,29)
• InChIKey: LMEOSOQKSZITJH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 156689960) is 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is O=C(O)C1=C(COCCCCCCCl)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is LMEOSOQKSZITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O3S/c22-7-3-1-2-4-9-30-12-16-17(21(28)29)18(14-6-5-13(24)11-15(14)23)27-19(26-16)20-25-8-10-31-20/h5-6,8,10-11,18H,1-4,7,9,12H2,(H,26,27)(H,28,29).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 486.40 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-6-(6-chlorohexoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 156689960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).