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

C21H17Cl2FN2O2S — CID 135949017

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C21H17Cl2FN2O2S/c1-2-14-18(10-15-16(22)4-3-5-17(15)23)25-21(26-20(14)28)29-11-19(27)12-6-8-13(24)9-7-12/h3-9H,2,10-11H2,1H3,(H,25,26,28)
InChIKeyZHEJZLRQKQRAEQ-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.34
Rot. Bonds7

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

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135949017) has the molecular formula C21H17Cl2FN2O2S and a molecular weight of 451.35 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135949017
Molecular FormulaC21H17Cl2FN2O2S
Molecular Weight451.35 g/mol
Exact Mass450.04
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C21H17Cl2FN2O2S/c1-2-14-18(10-15-16(22)4-3-5-17(15)23)25-21(26-20(14)28)29-11-19(27)12-6-8-13(24)9-7-12/h3-9H,2,10-11H2,1H3,(H,25,26,28)
InChIKeyZHEJZLRQKQRAEQ-UHFFFAOYSA-N
XLogP5.34
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135949017) is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZHEJZLRQKQRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O2S/c1-2-14-18(10-15-16(22)4-3-5-17(15)23)25-21(26-20(14)28)29-11-19(27)12-6-8-13(24)9-7-12/h3-9H,2,10-11H2,1H3,(H,25,26,28).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 451.35 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).