4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C24H24F2N2O2S — CID 135931703

IUPAC4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C24H24F2N2O2S/c1-13(21-19(25)5-4-6-20(21)26)22-14(2)23(29)28-24(27-22)31-12-16-11-18(16)15-7-9-17(30-3)10-8-15/h4-10,13,16,18H,11-12H2,1-3H3,(H,27,28,29)/t13-,16+,18+/m1/s1
InChIKeyHXYXHOWEKCGYDL-SKDZVZGDSA-N
MW442.53 g/mol
LogP5.41
Rot. Bonds7

About 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135931703) has the molecular formula C24H24F2N2O2S and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135931703
Molecular FormulaC24H24F2N2O2S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC Name4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C24H24F2N2O2S/c1-13(21-19(25)5-4-6-20(21)26)22-14(2)23(29)28-24(27-22)31-12-16-11-18(16)15-7-9-17(30-3)10-8-15/h4-10,13,16,18H,11-12H2,1-3H3,(H,27,28,29)/t13-,16+,18+/m1/s1
InChIKeyHXYXHOWEKCGYDL-SKDZVZGDSA-N
XLogP5.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135931703) is 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is HXYXHOWEKCGYDL-SKDZVZGDSA-N. The full InChI is InChI=1S/C24H24F2N2O2S/c1-13(21-19(25)5-4-6-20(21)26)22-14(2)23(29)28-24(27-22)31-12-16-11-18(16)15-7-9-17(30-3)10-8-15/h4-10,13,16,18H,11-12H2,1-3H3,(H,27,28,29)/t13-,16+,18+/m1/s1.
What are the key properties of 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 442.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135931703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).