5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide

C19H15BrFN3OS — CID 35671782

IUPAC5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)c1
InChIInChI=1S/C19H15BrFN3OS/c1-12-3-2-4-15(9-12)23-18(25)17-16(20)10-22-19(24-17)26-11-13-5-7-14(21)8-6-13/h2-10H,11H2,1H3,(H,23,25)
InChIKeyGYBSAXRICIVDSN-UHFFFAOYSA-N
MW432.32 g/mol
LogP5.23
Rot. Bonds5

About 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide

5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 35671782) has the molecular formula C19H15BrFN3OS and a molecular weight of 432.32 g/mol. Its IUPAC name is 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
PubChem CID35671782
Molecular FormulaC19H15BrFN3OS
Molecular Weight432.32 g/mol
Exact Mass431.01
IUPAC Name5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)c1
InChIInChI=1S/C19H15BrFN3OS/c1-12-3-2-4-15(9-12)23-18(25)17-16(20)10-22-19(24-17)26-11-13-5-7-14(21)8-6-13/h2-10H,11H2,1H3,(H,23,25)
InChIKeyGYBSAXRICIVDSN-UHFFFAOYSA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 17013117
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835278
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 18153408
5-bromo-N-(2,5-dimethylphenyl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 17014124
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide
CID 572491
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
1-N-[(4-fluorophenyl)methyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109054682

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide (CID 35671782) is 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide is Cc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)c1.
What is the InChIKey of 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is GYBSAXRICIVDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3OS/c1-12-3-2-4-15(9-12)23-18(25)17-16(20)10-22-19(24-17)26-11-13-5-7-14(21)8-6-13/h2-10H,11H2,1H3,(H,23,25).
What are the key properties of 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide?
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 35671782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).