2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide

C26H25FN4O4S — CID 17011834

IUPAC2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(N(Cc2cccc(F)c2)Cc2ccco2)c(C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C26H25FN4O4S/c1-3-36(33,34)26-28-15-23(24(30-26)25(32)29-21-10-4-7-18(2)13-21)31(17-22-11-6-12-35-22)16-19-8-5-9-20(27)14-19/h4-15H,3,16-17H2,1-2H3,(H,29,32)
InChIKeyHUCQOMJMFDFQLP-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.77
Rot. Bonds9

About 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide

2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 17011834) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
PubChem CID17011834
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(N(Cc2cccc(F)c2)Cc2ccco2)c(C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C26H25FN4O4S/c1-3-36(33,34)26-28-15-23(24(30-26)25(32)29-21-10-4-7-18(2)13-21)31(17-22-11-6-12-35-22)16-19-8-5-9-20(27)14-19/h4-15H,3,16-17H2,1-2H3,(H,29,32)
InChIKeyHUCQOMJMFDFQLP-UHFFFAOYSA-N
XLogP4.77
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17012395
5-[bis(furan-2-ylmethyl)amino]-N-(3-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17014721
5-[bis(furan-2-ylmethyl)amino]-N-(3,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181782
5-[bis(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-phenylpyrimidine-4-carboxamide
CID 17011839
5-[bis(furan-2-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181786
N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide
CID 35180355
5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 43843417
2-ethylsulfonyl-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 35181662
5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17012512
N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
CID 17011015
4-fluoro-3-(furan-2-ylmethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 3435304
2-[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)acetamide
CID 29282284

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide (CID 17011834) is 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide is CCS(=O)(=O)c1ncc(N(Cc2cccc(F)c2)Cc2ccco2)c(C(=O)Nc2cccc(C)c2)n1.
What is the InChIKey of 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is HUCQOMJMFDFQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-3-36(33,34)26-28-15-23(24(30-26)25(32)29-21-10-4-7-18(2)13-21)31(17-22-11-6-12-35-22)16-19-8-5-9-20(27)14-19/h4-15H,3,16-17H2,1-2H3,(H,29,32).
What are the key properties of 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 17011834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).