N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C14H11BrF3N3OS — CID 20913741

IUPACN-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(Br)c(C)c2)c(C(F)(F)F)n1
InChIInChI=1S/C14H11BrF3N3OS/c1-7-5-8(3-4-10(7)15)20-12(22)9-6-19-13(23-2)21-11(9)14(16,17)18/h3-6H,1-2H3,(H,20,22)
InChIKeyQUTGIMQEJPTAKJ-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.54
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 20913741) has the molecular formula C14H11BrF3N3OS and a molecular weight of 406.23 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID20913741
Molecular FormulaC14H11BrF3N3OS
Molecular Weight406.23 g/mol
Exact Mass404.98
IUPAC NameN-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(Br)c(C)c2)c(C(F)(F)F)n1
InChIInChI=1S/C14H11BrF3N3OS/c1-7-5-8(3-4-10(7)15)20-12(22)9-6-19-13(23-2)21-11(9)14(16,17)18/h3-6H,1-2H3,(H,20,22)
InChIKeyQUTGIMQEJPTAKJ-UHFFFAOYSA-N
XLogP4.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913719
N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913742
N-(4-bromo-3-methylphenyl)-2-fluoropyridine-3-carboxamide
CID 107358538
N-(4-bromo-3-methylphenyl)-2-methylsulfanylbenzamide
CID 1243705
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434
2-amino-N-(4-bromo-3-methylphenyl)-3-fluoropyridine-4-carboxamide
CID 105384093
N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 18284821
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
N-(4-bromo-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 113244608
6-amino-N-(4-bromo-3-methylphenyl)pyridine-3-carboxamide
CID 55036943
N-(4-bromo-3-methylphenyl)quinoline-4-carboxamide
CID 78911729
N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913721

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 20913741) is N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2ccc(Br)c(C)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is QUTGIMQEJPTAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N3OS/c1-7-5-8(3-4-10(7)15)20-12(22)9-6-19-13(23-2)21-11(9)14(16,17)18/h3-6H,1-2H3,(H,20,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 406.23 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20913741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).