4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

C18H23N7O2S2 — CID 145104942

About 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 145104942) has the molecular formula C18H23N7O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
• PubChem CID: 145104942
• Molecular Formula: C18H23N7O2S2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.14
• IUPAC Name: 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
• SMILES: COCCCOc1cc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)n(C)n1
• InChI: InChI=1S/C18H23N7O2S2/c1-25-14(9-15(24-25)27-8-4-7-26-2)16-21-12(10-28-16)13-11-29-18(22-13)23-17-19-5-3-6-20-17/h9-11H,3-8H2,1-2H3,(H2,19,20,22,23)
• InChIKey: BPUIFKYQKSFNKY-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The IUPAC name of 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (CID 145104942) is 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The canonical SMILES for 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is COCCCOc1cc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)n(C)n1.

What is the InChIKey of 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The InChIKey is BPUIFKYQKSFNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S2/c1-25-14(9-15(24-25)27-8-4-7-26-2)16-21-12(10-28-16)13-11-29-18(22-13)23-17-19-5-3-6-20-17/h9-11H,3-8H2,1-2H3,(H2,19,20,22,23).

What are the key properties of 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 433.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3-methoxypropoxy)-1-methylpyrazol-5-yl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 145104942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).