methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate

C31H40N4O7S — CID 163242746

About methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate

methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate (PubChem CID 163242746) has the molecular formula C31H40N4O7S and a molecular weight of 612.75 g/mol. Its IUPAC name is methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
• PubChem CID: 163242746
• Molecular Formula: C31H40N4O7S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.26
• IUPAC Name: methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
• SMILES: COCN(c1nc(-c2c(C)cccc2C)cc(C(C)CCNC(=O)OC(C)(C)C)n1)S(=O)(=O)c1cccc(C(=O)OC)c1
• InChI: InChI=1S/C31H40N4O7S/c1-20(15-16-32-30(37)42-31(4,5)6)25-18-26(27-21(2)11-9-12-22(27)3)34-29(33-25)35(19-40-7)43(38,39)24-14-10-13-23(17-24)28(36)41-8/h9-14,17-18,20H,15-16,19H2,1-8H3,(H,32,37)
• InChIKey: VQVAVTRUCJMYFQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?

The IUPAC name of methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate (CID 163242746) is methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate.

What is the SMILES notation for methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?

The canonical SMILES for methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate is COCN(c1nc(-c2c(C)cccc2C)cc(C(C)CCNC(=O)OC(C)(C)C)n1)S(=O)(=O)c1cccc(C(=O)OC)c1.

What is the InChIKey of methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?

The InChIKey is VQVAVTRUCJMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O7S/c1-20(15-16-32-30(37)42-31(4,5)6)25-18-26(27-21(2)11-9-12-22(27)3)34-29(33-25)35(19-40-7)43(38,39)24-14-10-13-23(17-24)28(36)41-8/h9-14,17-18,20H,15-16,19H2,1-8H3,(H,32,37).

What are the key properties of methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?

methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate has a molecular weight of 612.75 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate is sourced from PubChem (CID 163242746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).