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

C22H22BrN3O2S — CID 136616738

IUPACN-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
SMILESCc1cc(NC(=O)Cc2c(C)nc(SC(C)c3ccccc3)[nH]c2=O)ccc1Br
InChIInChI=1S/C22H22BrN3O2S/c1-13-11-17(9-10-19(13)23)25-20(27)12-18-14(2)24-22(26-21(18)28)29-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,25,27)(H,24,26,28)
InChIKeyQOINKNLNEXJZIX-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.18
Rot. Bonds6

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

N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide (PubChem CID 136616738) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
PubChem CID136616738
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
SMILESCc1cc(NC(=O)Cc2c(C)nc(SC(C)c3ccccc3)[nH]c2=O)ccc1Br
InChIInChI=1S/C22H22BrN3O2S/c1-13-11-17(9-10-19(13)23)25-20(27)12-18-14(2)24-22(26-21(18)28)29-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,25,27)(H,24,26,28)
InChIKeyQOINKNLNEXJZIX-UHFFFAOYSA-N
XLogP5.18
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616709
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616702
N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616326
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616661
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
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
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide (CID 136616738) is N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide is Cc1cc(NC(=O)Cc2c(C)nc(SC(C)c3ccccc3)[nH]c2=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The InChIKey is QOINKNLNEXJZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-13-11-17(9-10-19(13)23)25-20(27)12-18-14(2)24-22(26-21(18)28)29-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,25,27)(H,24,26,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide has a molecular weight of 472.41 g/mol, XLogP of 5.18, 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-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 136616738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).