ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate

C34H36N6O5S — CID 177379219

About ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 177379219) has the molecular formula C34H36N6O5S and a molecular weight of 640.77 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
• PubChem CID: 177379219
• Molecular Formula: C34H36N6O5S
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.25
• IUPAC Name: ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
• InChI: InChI=1S/C34H36N6O5S/c1-4-44-33(41)30-20-37-34(38-28-13-15-40(16-14-28)21-25-7-11-29(12-8-25)46(36,42)43)39-32(30)45-31-22(2)17-27(18-23(31)3)26-9-5-24(19-35)6-10-26/h5-12,17-18,20,28H,4,13-16,21H2,1-3H3,(H2,36,42,43)(H,37,38,39)
• InChIKey: ITNMPTZTVNLRKJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 160.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 177379219) is ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C.

What is the InChIKey of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?

The InChIKey is ITNMPTZTVNLRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5S/c1-4-44-33(41)30-20-37-34(38-28-13-15-40(16-14-28)21-25-7-11-29(12-8-25)46(36,42)43)39-32(30)45-31-22(2)17-27(18-23(31)3)26-9-5-24(19-35)6-10-26/h5-12,17-18,20,28H,4,13-16,21H2,1-3H3,(H2,36,42,43)(H,37,38,39).

What are the key properties of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?

ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 640.77 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 177379219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).