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

C26H24ClFN4O4S — CID 43843041

IUPACN-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C26H24ClFN4O4S/c1-3-37(34,35)26-29-14-23(24(31-26)25(33)30-22-8-4-7-21(27)17(22)2)32(16-20-6-5-13-36-20)15-18-9-11-19(28)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,33)
InChIKeyMEQYZRHIHMNIOG-UHFFFAOYSA-N
MW543.02 g/mol
LogP5.42
Rot. Bonds9

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

N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide (PubChem CID 43843041) has the molecular formula C26H24ClFN4O4S and a molecular weight of 543.02 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide
PubChem CID43843041
Molecular FormulaC26H24ClFN4O4S
Molecular Weight543.02 g/mol
Exact Mass542.12
IUPAC NameN-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C26H24ClFN4O4S/c1-3-37(34,35)26-29-14-23(24(31-26)25(33)30-22-8-4-7-21(27)17(22)2)32(16-20-6-5-13-36-20)15-18-9-11-19(28)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,33)
InChIKeyMEQYZRHIHMNIOG-UHFFFAOYSA-N
XLogP5.42
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide (CID 43843041) is N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide is CCS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide?
The InChIKey is MEQYZRHIHMNIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O4S/c1-3-37(34,35)26-29-14-23(24(31-26)25(33)30-22-8-4-7-21(27)17(22)2)32(16-20-6-5-13-36-20)15-18-9-11-19(28)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,33).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide has a molecular weight of 543.02 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 43843041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).