methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate

C28H34N4O5S — CID 59224685

About methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate (PubChem CID 59224685) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
• PubChem CID: 59224685
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
• SMILES: COC(=O)c1cc(-c2cc(Sc3cccc(OCCCNC(=O)OC(C)(C)C)c3)nc(N)n2)c(C)cc1C
• InChI: InChI=1S/C28H34N4O5S/c1-17-13-18(2)22(25(33)35-6)15-21(17)23-16-24(32-26(29)31-23)38-20-10-7-9-19(14-20)36-12-8-11-30-27(34)37-28(3,4)5/h7,9-10,13-16H,8,11-12H2,1-6H3,(H,30,34)(H2,29,31,32)
• InChIKey: AVZIPNRRVZPUSQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 125.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?

The IUPAC name of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate (CID 59224685) is methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate.

What is the SMILES notation for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?

The canonical SMILES for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate is COC(=O)c1cc(-c2cc(Sc3cccc(OCCCNC(=O)OC(C)(C)C)c3)nc(N)n2)c(C)cc1C.

What is the InChIKey of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?

The InChIKey is AVZIPNRRVZPUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-17-13-18(2)22(25(33)35-6)15-21(17)23-16-24(32-26(29)31-23)38-20-10-7-9-19(14-20)36-12-8-11-30-27(34)37-28(3,4)5/h7,9-10,13-16H,8,11-12H2,1-6H3,(H,30,34)(H2,29,31,32).

What are the key properties of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate has a molecular weight of 538.67 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate is sourced from PubChem (CID 59224685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).