5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide

C27H27ClN4O4S — CID 43843417

IUPAC5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccccc2Cl)c(C(=O)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C27H27ClN4O4S/c1-4-37(34,35)27-29-15-24(25(31-27)26(33)30-23-12-11-18(2)14-19(23)3)32(17-21-9-7-13-36-21)16-20-8-5-6-10-22(20)28/h5-15H,4,16-17H2,1-3H3,(H,30,33)
InChIKeyMNALVDIFJURGIN-UHFFFAOYSA-N
MW539.06 g/mol
LogP5.59
Rot. Bonds9

About 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide

5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide (PubChem CID 43843417) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
PubChem CID43843417
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC Name5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccccc2Cl)c(C(=O)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C27H27ClN4O4S/c1-4-37(34,35)27-29-15-24(25(31-27)26(33)30-23-12-11-18(2)14-19(23)3)32(17-21-9-7-13-36-21)16-20-8-5-6-10-22(20)28/h5-15H,4,16-17H2,1-3H3,(H,30,33)
InChIKeyMNALVDIFJURGIN-UHFFFAOYSA-N
XLogP5.59
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
2-ethylsulfonyl-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 35181662
N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide
CID 43843041
2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17011834
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
N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
CID 17011015
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5008084
5-[(2-chlorophenyl)methylamino]-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109189944

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide (CID 43843417) is 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide is CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccccc2Cl)c(C(=O)Nc2ccc(C)cc2C)n1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide?
The InChIKey is MNALVDIFJURGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-4-37(34,35)27-29-15-24(25(31-27)26(33)30-23-12-11-18(2)14-19(23)3)32(17-21-9-7-13-36-21)16-20-8-5-6-10-22(20)28/h5-15H,4,16-17H2,1-3H3,(H,30,33).
What are the key properties of 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide?
5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide has a molecular weight of 539.06 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 43843417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).