2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

C22H25ClN4O2S2 — CID 72735053

About 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735053) has the molecular formula C22H25ClN4O2S2 and a molecular weight of 477.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
• PubChem CID: 72735053
• Molecular Formula: C22H25ClN4O2S2
• Molecular Weight: 477.06 g/mol
• Exact Mass: 476.11
• IUPAC Name: 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
• SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
• InChI: InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)
• InChIKey: PJVMDPJTOXZKKL-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.06
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
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 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?

The IUPAC name of 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735053) is 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.

What is the SMILES notation for 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?

The canonical SMILES for 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O.

What is the InChIKey of 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?

The InChIKey is PJVMDPJTOXZKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S2/c1-3-4-5-6-7-17(20(28)29)31-22-25-18(23)12-19(27-22)26-21-24-16(13-30-21)15-10-8-14(2)9-11-15/h8-13,17H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27).

What are the key properties of 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?

2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 477.06 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).