1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C23H31N5O5S — CID 91219081

About 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91219081) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 91219081
• Molecular Formula: C23H31N5O5S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.20
• IUPAC Name: 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: CCOCCNc1nc(C)c(-c2nc3cc(OC)ccc3s2)c(NC2(O)CCC(CO)C2O)n1
• InChI: InChI=1S/C23H31N5O5S/c1-4-33-10-9-24-22-25-13(2)18(21-26-16-11-15(32-3)5-6-17(16)34-21)20(27-22)28-23(31)8-7-14(12-29)19(23)30/h5-6,11,14,19,29-31H,4,7-10,12H2,1-3H3,(H2,24,25,27,28)
• InChIKey: VFKJTEXNEBMNIR-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 141.88 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	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 91219081) is 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is CCOCCNc1nc(C)c(-c2nc3cc(OC)ccc3s2)c(NC2(O)CCC(CO)C2O)n1.

What is the InChIKey of 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is VFKJTEXNEBMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-4-33-10-9-24-22-25-13(2)18(21-26-16-11-15(32-3)5-6-17(16)34-21)20(27-22)28-23(31)8-7-14(12-29)19(23)30/h5-6,11,14,19,29-31H,4,7-10,12H2,1-3H3,(H2,24,25,27,28).

What are the key properties of 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 489.60 g/mol, XLogP of 2.38, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91219081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).