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

C22H20ClFN2O2S — CID 135949031

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H20ClFN2O2S/c1-13(2)20-18(11-15-16(23)9-6-10-17(15)24)25-22(26-21(20)28)29-12-19(27)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyQCSPVJXQGJUTIE-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.25
Rot. Bonds7

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

4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135949031) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135949031
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H20ClFN2O2S/c1-13(2)20-18(11-15-16(23)9-6-10-17(15)24)25-22(26-21(20)28)29-12-19(27)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyQCSPVJXQGJUTIE-UHFFFAOYSA-N
XLogP5.25
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135949031) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is QCSPVJXQGJUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c1-13(2)20-18(11-15-16(23)9-6-10-17(15)24)25-22(26-21(20)28)29-12-19(27)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 430.93 g/mol, XLogP of 5.25, 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]-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).