2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid

C25H26ClFN4O4S2 — CID 123354931

About 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid

2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid (PubChem CID 123354931) has the molecular formula C25H26ClFN4O4S2 and a molecular weight of 565.09 g/mol. Its IUPAC name is 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid
• PubChem CID: 123354931
• Molecular Formula: C25H26ClFN4O4S2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.11
• IUPAC Name: 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid
• SMILES: COC(=O)C1=C(CN2C3CC(CC(=O)O)CC32CSC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H26ClFN4O4S2/c1-35-24(34)20-17(11-31-18-7-13(8-19(32)33)10-25(18,31)12-36-2)29-22(23-28-5-6-37-23)30-21(20)15-4-3-14(27)9-16(15)26/h3-6,9,13,18,21H,7-8,10-12H2,1-2H3,(H,29,30)(H,32,33)
• InChIKey: OTFUFYJAJTUALF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 103.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid?

The IUPAC name of 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid (CID 123354931) is 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid is COC(=O)C1=C(CN2C3CC(CC(=O)O)CC32CSC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid?

The InChIKey is OTFUFYJAJTUALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4S2/c1-35-24(34)20-17(11-31-18-7-13(8-19(32)33)10-25(18,31)12-36-2)29-22(23-28-5-6-37-23)30-21(20)15-4-3-14(27)9-16(15)26/h3-6,9,13,18,21H,7-8,10-12H2,1-2H3,(H,29,30)(H,32,33).

What are the key properties of 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid?

2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid has a molecular weight of 565.09 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid is sourced from PubChem (CID 123354931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).