N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide

C21H20BrN3O2S — CID 136616709

IUPACN-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-13-18(12-19(26)24-17-10-8-16(22)9-11-17)20(27)25-21(23-13)28-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyLQEPZGQATSGBCW-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.88
Rot. Bonds6

About N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide

N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide (PubChem CID 136616709) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
PubChem CID136616709
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC NameN-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-13-18(12-19(26)24-17-10-8-16(22)9-11-17)20(27)25-21(23-13)28-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyLQEPZGQATSGBCW-UHFFFAOYSA-N
XLogP4.88
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616702
N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616738
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616661
N-methyl-2-[2-[[2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 136616627
4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616671
N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616626
N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 135896922
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide (CID 136616709) is N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide is Cc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The InChIKey is LQEPZGQATSGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-13-18(12-19(26)24-17-10-8-16(22)9-11-17)20(27)25-21(23-13)28-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide has a molecular weight of 458.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 136616709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).