2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide

C22H16BrN3OS — CID 17013117

IUPAC2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2ccccc2c1)c1nc(SCc2ccccc2)ncc1Br
InChIInChI=1S/C22H16BrN3OS/c23-19-13-24-22(28-14-15-6-2-1-3-7-15)26-20(19)21(27)25-18-11-10-16-8-4-5-9-17(16)12-18/h1-13H,14H2,(H,25,27)
InChIKeyFYFOPZPKNAQRIA-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.94
Rot. Bonds5

About 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide

2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide (PubChem CID 17013117) has the molecular formula C22H16BrN3OS and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide
PubChem CID17013117
Molecular FormulaC22H16BrN3OS
Molecular Weight450.36 g/mol
Exact Mass449.02
IUPAC Name2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2ccccc2c1)c1nc(SCc2ccccc2)ncc1Br
InChIInChI=1S/C22H16BrN3OS/c23-19-13-24-22(28-14-15-6-2-1-3-7-15)26-20(19)21(27)25-18-11-10-16-8-4-5-9-17(16)12-18/h1-13H,14H2,(H,25,27)
InChIKeyFYFOPZPKNAQRIA-UHFFFAOYSA-N
XLogP5.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835278
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
2-bromo-N-naphthalen-2-ylbenzamide
CID 4259663
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370
N-naphthalen-2-ylcarbamoyl bromide
CID 115193346
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
5-bromo-N-(2,5-dimethylphenyl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 17014124

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide (CID 17013117) is 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide is O=C(Nc1ccc2ccccc2c1)c1nc(SCc2ccccc2)ncc1Br.
What is the InChIKey of 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide?
The InChIKey is FYFOPZPKNAQRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3OS/c23-19-13-24-22(28-14-15-6-2-1-3-7-15)26-20(19)21(27)25-18-11-10-16-8-4-5-9-17(16)12-18/h1-13H,14H2,(H,25,27).
What are the key properties of 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide?
2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide has a molecular weight of 450.36 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 17013117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).