5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide

C25H23FN4O5S — CID 17012512

IUPAC5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIInChI=1S/C25H23FN4O5S/c1-34-20-11-9-19(10-12-20)28-24(31)23-22(14-27-25(29-23)36(2,32)33)30(16-21-4-3-13-35-21)15-17-5-7-18(26)8-6-17/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyYUMSKZWOVADFDB-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.08
Rot. Bonds9

About 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide

5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 17012512) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID17012512
Molecular FormulaC25H23FN4O5S
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIInChI=1S/C25H23FN4O5S/c1-34-20-11-9-19(10-12-20)28-24(31)23-22(14-27-25(29-23)36(2,32)33)30(16-21-4-3-13-35-21)15-17-5-7-18(26)8-6-17/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyYUMSKZWOVADFDB-UHFFFAOYSA-N
XLogP4.08
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
CID 17011015
5-[bis(furan-2-ylmethyl)amino]-N-(3-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17014721
N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide
CID 43843041
5-[bis(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-phenylpyrimidine-4-carboxamide
CID 17011839
5-[bis(furan-2-ylmethyl)amino]-N-(3,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181782
2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17011834
5-[bis(furan-2-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181786
5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17012395
N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide
CID 35180355
3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113138556
4-[[2-[furan-2-ylmethyl(methyl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 9333882
2-ethylsulfonyl-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 35181662

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide (CID 17012512) is 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(F)cc2)Cc2ccco2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is YUMSKZWOVADFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c1-34-20-11-9-19(10-12-20)28-24(31)23-22(14-27-25(29-23)36(2,32)33)30(16-21-4-3-13-35-21)15-17-5-7-18(26)8-6-17/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 17012512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).