2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one

C15H15BrN2O2S — CID 135450709

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C15H15BrN2O2S/c1-3-12-9(2)17-15(18-14(12)20)21-8-13(19)10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H,17,18,20)
InChIKeyIGAKTVUEMDWWNB-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135450709) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135450709
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C15H15BrN2O2S/c1-3-12-9(2)17-15(18-14(12)20)21-8-13(19)10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H,17,18,20)
InChIKeyIGAKTVUEMDWWNB-UHFFFAOYSA-N
XLogP3.38
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2-[(4-ethyl-5-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 25249673
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432
4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 166606650
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136632205
ethyl 4-[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561909
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135441412
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135450709) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCC(=O)c2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is IGAKTVUEMDWWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-3-12-9(2)17-15(18-14(12)20)21-8-13(19)10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 367.27 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135450709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).