5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C20H15ClF3N3OS — CID 17012734

IUPAC5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H15ClF3N3OS/c1-12-5-2-3-6-13(12)11-29-19-25-10-16(21)17(27-19)18(28)26-15-8-4-7-14(9-15)20(22,23)24/h2-10H,11H2,1H3,(H,26,28)
InChIKeyRKJZIBPVYTWPOH-UHFFFAOYSA-N
MW437.87 g/mol
LogP6.00
Rot. Bonds5

About 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 17012734) has the molecular formula C20H15ClF3N3OS and a molecular weight of 437.87 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID17012734
Molecular FormulaC20H15ClF3N3OS
Molecular Weight437.87 g/mol
Exact Mass437.06
IUPAC Name5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H15ClF3N3OS/c1-12-5-2-3-6-13(12)11-29-19-25-10-16(21)17(27-19)18(28)26-15-8-4-7-14(9-15)20(22,23)24/h2-10H,11H2,1H3,(H,26,28)
InChIKeyRKJZIBPVYTWPOH-UHFFFAOYSA-N
XLogP6.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.87
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
CID 19119409
2-amino-5-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 114921483
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
CID 19119421
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
3-[[2-(2-chlorophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18289509
1-[(2-methylphenyl)methyl]-6-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 8671200
(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
CID 39867930
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 17012734) is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is RKJZIBPVYTWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3OS/c1-12-5-2-3-6-13(12)11-29-19-25-10-16(21)17(27-19)18(28)26-15-8-4-7-14(9-15)20(22,23)24/h2-10H,11H2,1H3,(H,26,28).
What are the key properties of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 437.87 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 17012734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).