4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one

C21H18ClFN2O2S — CID 135949029

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H18ClFN2O2S/c1-2-14-18(11-15-16(22)9-6-10-17(15)23)24-21(25-20(14)27)28-12-19(26)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,24,25,27)
InChIKeyLLRYVRPPJILMBM-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.69
Rot. Bonds7

About 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one

4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135949029) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID135949029
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H18ClFN2O2S/c1-2-14-18(11-15-16(22)9-6-10-17(15)23)24-21(25-20(14)27)28-12-19(26)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,24,25,27)
InChIKeyLLRYVRPPJILMBM-UHFFFAOYSA-N
XLogP4.69
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135948998
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135949010
2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479152
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479766
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 166606650
N-(4-hydroxy-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)acetamide
CID 739321
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 137235349
N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135871152
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 166606495

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 135949029) is 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LLRYVRPPJILMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c1-2-14-18(11-15-16(22)9-6-10-17(15)23)24-21(25-20(14)27)28-12-19(26)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,24,25,27).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 416.91 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).