4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

C24H24F2N2O2S — CID 135797268

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C24H24F2N2O2S/c1-4-18-22(15(2)21-19(25)8-5-9-20(21)26)27-24(28-23(18)29)31-14-6-7-16-10-12-17(30-3)13-11-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29)/b7-6+
InChIKeyOECNIUHFFLGGCJ-VOTSOKGWSA-N
MW442.53 g/mol
LogP5.58
Rot. Bonds8

About 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797268) has the molecular formula C24H24F2N2O2S and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797268
Molecular FormulaC24H24F2N2O2S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C24H24F2N2O2S/c1-4-18-22(15(2)21-19(25)8-5-9-20(21)26)27-24(28-23(18)29)31-14-6-7-16-10-12-17(30-3)13-11-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29)/b7-6+
InChIKeyOECNIUHFFLGGCJ-VOTSOKGWSA-N
XLogP5.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135797268) is 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is OECNIUHFFLGGCJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H24F2N2O2S/c1-4-18-22(15(2)21-19(25)8-5-9-20(21)26)27-24(28-23(18)29)31-14-6-7-16-10-12-17(30-3)13-11-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29)/b7-6+.
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 442.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).