N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide

C26H28N4O5S — CID 35180355

About N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide

N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide (PubChem CID 35180355) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide
• PubChem CID: 35180355
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide
• SMILES: CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccc(C)o2)c(C(=O)Nc2cc(C)ccc2C)n1
• InChI: InChI=1S/C26H28N4O5S/c1-5-36(32,33)26-27-14-23(24(29-26)25(31)28-22-13-17(2)8-9-18(22)3)30(15-20-7-6-12-34-20)16-21-11-10-19(4)35-21/h6-14H,5,15-16H2,1-4H3,(H,28,31)
• InChIKey: UQDPCBAPXJCZMD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide (CID 35180355) is N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide is CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccc(C)o2)c(C(=O)Nc2cc(C)ccc2C)n1.

What is the InChIKey of N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide?

The InChIKey is UQDPCBAPXJCZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-5-36(32,33)26-27-14-23(24(29-26)25(31)28-22-13-17(2)8-9-18(22)3)30(15-20-7-6-12-34-20)16-21-11-10-19(4)35-21/h6-14H,5,15-16H2,1-4H3,(H,28,31).

What are the key properties of N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide?

N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 35180355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).