N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide

C21H19BrFN3O2S — CID 136616326

IUPACN-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCc1cc(NC(=O)Cc2c(C)nc(SCc3ccc(F)cc3)[nH]c2=O)ccc1Br
InChIInChI=1S/C21H19BrFN3O2S/c1-12-9-16(7-8-18(12)22)25-19(27)10-17-13(2)24-21(26-20(17)28)29-11-14-3-5-15(23)6-4-14/h3-9H,10-11H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyFWKLFBLOGJKOLX-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.76
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide

N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (PubChem CID 136616326) has the molecular formula C21H19BrFN3O2S and a molecular weight of 476.37 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
PubChem CID136616326
Molecular FormulaC21H19BrFN3O2S
Molecular Weight476.37 g/mol
Exact Mass475.04
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCc1cc(NC(=O)Cc2c(C)nc(SCc3ccc(F)cc3)[nH]c2=O)ccc1Br
InChIInChI=1S/C21H19BrFN3O2S/c1-12-9-16(7-8-18(12)22)25-19(27)10-17-13(2)24-21(26-20(17)28)29-11-14-3-5-15(23)6-4-14/h3-9H,10-11H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyFWKLFBLOGJKOLX-UHFFFAOYSA-N
XLogP4.76
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616738
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
CID 136616268
N-cyclohexyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616273
2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 136616257
2-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-1,3-thiazol-4-yl]-N-methylacetamide
CID 136616206

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (CID 136616326) is N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is Cc1cc(NC(=O)Cc2c(C)nc(SCc3ccc(F)cc3)[nH]c2=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The InChIKey is FWKLFBLOGJKOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O2S/c1-12-9-16(7-8-18(12)22)25-19(27)10-17-13(2)24-21(26-20(17)28)29-11-14-3-5-15(23)6-4-14/h3-9H,10-11H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide has a molecular weight of 476.37 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 136616326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).