3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid

C28H35N5O5S — CID 163244668

About 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163244668) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 163244668
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: CNCC(CNC(=O)OC(C)(C)C)Oc1cc(-c2c(C)cccc2C)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C28H35N5O5S/c1-17-9-7-10-18(2)24(17)22-14-23(37-20(15-29-6)16-30-27(36)38-28(3,4)5)32-26(31-22)33-39-21-12-8-11-19(13-21)25(34)35/h7-14,20,29H,15-16H2,1-6H3,(H,30,36)(H,34,35)(H,31,32,33)
• InChIKey: XMXNYRKECHESCJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163244668) is 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid is CNCC(CNC(=O)OC(C)(C)C)Oc1cc(-c2c(C)cccc2C)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is XMXNYRKECHESCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-17-9-7-10-18(2)24(17)22-14-23(37-20(15-29-6)16-30-27(36)38-28(3,4)5)32-26(31-22)33-39-21-12-8-11-19(13-21)25(34)35/h7-14,20,29H,15-16H2,1-6H3,(H,30,36)(H,34,35)(H,31,32,33).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 553.69 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163244668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).