2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol

C23H31N5O5S — CID 122492005

About 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol

2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol (PubChem CID 122492005) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol.

Molecular Properties

• Compound Name: 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol
• PubChem CID: 122492005
• Molecular Formula: C23H31N5O5S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.20
• IUPAC Name: 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol
• SMILES: CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1C(O)(O)Cc1nc(N)cc(N)n1
• InChI: InChI=1S/C23H31N5O5S/c1-5-6-16-20(23(30,31)11-19-26-17(24)10-18(25)27-19)28-21(34-16)13-7-8-14(32-4)15(9-13)33-12-22(2,3)29/h7-10,29-31H,5-6,11-12H2,1-4H3,(H4,24,25,26,27)
• InChIKey: KJCGBTQVWOCMAL-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 169.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol?

The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol (CID 122492005) is 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol.

What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol?

The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol is CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1C(O)(O)Cc1nc(N)cc(N)n1.

What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol?

The InChIKey is KJCGBTQVWOCMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-5-6-16-20(23(30,31)11-19-26-17(24)10-18(25)27-19)28-21(34-16)13-7-8-14(32-4)15(9-13)33-12-22(2,3)29/h7-10,29-31H,5-6,11-12H2,1-4H3,(H4,24,25,26,27).

What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol?

2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol has a molecular weight of 489.60 g/mol, XLogP of 2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol is sourced from PubChem (CID 122492005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).