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

C25H23ClN4O5S — CID 17011015

IUPACN-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN4O5S/c1-34-18-11-9-17(10-12-18)15-30(16-19-6-5-13-35-19)22-14-27-25(36(2,32)33)29-23(22)24(31)28-21-8-4-3-7-20(21)26/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyQPONWJLAARIQIK-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.59
Rot. Bonds9

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

N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 17011015) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID17011015
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC NameN-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN4O5S/c1-34-18-11-9-17(10-12-18)15-30(16-19-6-5-13-35-19)22-14-27-25(36(2,32)33)29-23(22)24(31)28-21-8-4-3-7-20(21)26/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyQPONWJLAARIQIK-UHFFFAOYSA-N
XLogP4.59
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17012512
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]-N-(3-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17014721
5-[bis(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-phenylpyrimidine-4-carboxamide
CID 17011839
5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 43843417
5-[bis(furan-2-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181786
5-chloro-N-(2-chlorophenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 2985513
2-ethylsulfonyl-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 35181662
5-[bis(furan-2-ylmethyl)amino]-N-(3,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181782
N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide
CID 35180355
5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17012395
2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17011834

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide (CID 17011015) is N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide is COc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is QPONWJLAARIQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-34-18-11-9-17(10-12-18)15-30(16-19-6-5-13-35-19)22-14-27-25(36(2,32)33)29-23(22)24(31)28-21-8-4-3-7-20(21)26/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide?
N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 17011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).