5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide

C13H11ClIN3OS — CID 36860018

IUPAC5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(C)c(I)c2)n1
InChIInChI=1S/C13H11ClIN3OS/c1-7-3-4-8(5-10(7)15)17-12(19)11-9(14)6-16-13(18-11)20-2/h3-6H,1-2H3,(H,17,19)
InChIKeyYQWYQKPLONBOPU-UHFFFAOYSA-N
MW419.68 g/mol
LogP4.02
Rot. Bonds3

About 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 36860018) has the molecular formula C13H11ClIN3OS and a molecular weight of 419.68 g/mol. Its IUPAC name is 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID36860018
Molecular FormulaC13H11ClIN3OS
Molecular Weight419.68 g/mol
Exact Mass418.94
IUPAC Name5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(C)c(I)c2)n1
InChIInChI=1S/C13H11ClIN3OS/c1-7-3-4-8(5-10(7)15)17-12(19)11-9(14)6-16-13(18-11)20-2/h3-6H,1-2H3,(H,17,19)
InChIKeyYQWYQKPLONBOPU-UHFFFAOYSA-N
XLogP4.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653873
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052194
5-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24673165
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
5-chloro-N-(3-iodo-4-methylphenyl)pyridine-2-carboxamide
CID 113238388
4-chloro-N-(3-iodo-4-methylphenyl)-6-methylpyridine-3-carboxamide
CID 81226857
2,6-dichloro-N-(3-iodo-4-methylphenyl)pyridine-4-carboxamide
CID 26781715
5-chloro-N'-(2,4-dimethylbenzoyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43036852
5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 2237376
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 36860018) is 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ccc(C)c(I)c2)n1.
What is the InChIKey of 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is YQWYQKPLONBOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClIN3OS/c1-7-3-4-8(5-10(7)15)17-12(19)11-9(14)6-16-13(18-11)20-2/h3-6H,1-2H3,(H,17,19).
What are the key properties of 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 419.68 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 36860018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).