5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide

C12H10BrN3OS — CID 17014128

IUPAC5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C12H10BrN3OS/c1-18-12-14-7-9(13)10(16-12)11(17)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,17)
InChIKeyACFRSSNVPKGAIM-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.21
Rot. Bonds3

About 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide

5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide (PubChem CID 17014128) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
PubChem CID17014128
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C12H10BrN3OS/c1-18-12-14-7-9(13)10(16-12)11(17)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,17)
InChIKeyACFRSSNVPKGAIM-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 143053500
5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 165415188
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 17013117
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 17014134
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35579565
5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 142514638
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 175980311
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052194

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide (CID 17014128) is 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide is CSc1ncc(Br)c(C(=O)Nc2ccccc2)n1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide?
The InChIKey is ACFRSSNVPKGAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-18-12-14-7-9(13)10(16-12)11(17)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,17).
What are the key properties of 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide?
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide has a molecular weight of 324.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 17014128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).