3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide

C29H37N5O4S — CID 170418644

About 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide

3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide (PubChem CID 170418644) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide
• PubChem CID: 170418644
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide
• SMILES: Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N(C)C3CCC(NC(C)C)CC3)c2)n1
• InChI: InChI=1S/C29H37N5O4S/c1-18(2)30-22-12-14-23(15-13-22)34(5)28(36)21-10-7-11-24(16-21)39(37,38)33-29-31-25(17-26(35)32-29)27-19(3)8-6-9-20(27)4/h6-11,16-18,22-23,30H,12-15H2,1-5H3,(H2,31,32,33,35)
• InChIKey: SXZJJZKKPQLMOM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide (CID 170418644) is 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide is Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N(C)C3CCC(NC(C)C)CC3)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide?

The InChIKey is SXZJJZKKPQLMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-18(2)30-22-12-14-23(15-13-22)34(5)28(36)21-10-7-11-24(16-21)39(37,38)33-29-31-25(17-26(35)32-29)27-19(3)8-6-9-20(27)4/h6-11,16-18,22-23,30H,12-15H2,1-5H3,(H2,31,32,33,35).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide?

3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide has a molecular weight of 551.71 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide is sourced from PubChem (CID 170418644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).