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

C18H12BrF2N3OS — CID 35579565

IUPAC5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Br
InChIInChI=1S/C18H12BrF2N3OS/c19-12-9-22-18(26-10-11-5-1-2-6-13(11)20)24-16(12)17(25)23-15-8-4-3-7-14(15)21/h1-9H,10H2,(H,23,25)
InChIKeyKUEYNZRQXICQEX-UHFFFAOYSA-N
MW436.28 g/mol
LogP5.06
Rot. Bonds5

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

5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 35579565) has the molecular formula C18H12BrF2N3OS and a molecular weight of 436.28 g/mol. Its IUPAC name is 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID35579565
Molecular FormulaC18H12BrF2N3OS
Molecular Weight436.28 g/mol
Exact Mass434.99
IUPAC Name5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Br
InChIInChI=1S/C18H12BrF2N3OS/c19-12-9-22-18(26-10-11-5-1-2-6-13(11)20)24-16(12)17(25)23-15-8-4-3-7-14(15)21/h1-9H,10H2,(H,23,25)
InChIKeyKUEYNZRQXICQEX-UHFFFAOYSA-N
XLogP5.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.28
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
CID 45132892
5-bromo-N-(2,5-dichlorophenyl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 17014297
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
5-bromo-N-(2,5-dimethylphenyl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 17014124
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
3-fluoro-N-naphthalen-1-ylpyridine-2-carboxamide
CID 110474866
5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 51065638
(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
CID 39867930
5-bromo-N'-(2-chlorobenzoyl)-2-ethylsulfanylpyrimidine-4-carbohydrazide
CID 35342766
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 35579565) is 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Br.
What is the InChIKey of 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is KUEYNZRQXICQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3OS/c19-12-9-22-18(26-10-11-5-1-2-6-13(11)20)24-16(12)17(25)23-15-8-4-3-7-14(15)21/h1-9H,10H2,(H,23,25).
What are the key properties of 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 436.28 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 35579565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).