4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one

C24H22F2N4O2S — CID 139479589

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(F)cccc2F)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H22F2N4O2S/c1-13(2)22-21(11-17-18(25)4-3-5-19(17)26)27-24(28-23(22)32)33-12-15-10-20(30-29-15)14-6-8-16(31)9-7-14/h3-10,13,31H,11-12H2,1-2H3,(H,29,30)(H,27,28,32)
InChIKeyLPFBCZMNAIXTJV-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.15
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 139479589) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID139479589
Molecular FormulaC24H22F2N4O2S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(F)cccc2F)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H22F2N4O2S/c1-13(2)22-21(11-17-18(25)4-3-5-19(17)26)27-24(28-23(22)32)33-12-15-10-20(30-29-15)14-6-8-16(31)9-7-14/h3-10,13,31H,11-12H2,1-2H3,(H,29,30)(H,27,28,32)
InChIKeyLPFBCZMNAIXTJV-UHFFFAOYSA-N
XLogP5.15
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (CID 139479589) is 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2c(F)cccc2F)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is LPFBCZMNAIXTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-13(2)22-21(11-17-18(25)4-3-5-19(17)26)27-24(28-23(22)32)33-12-15-10-20(30-29-15)14-6-8-16(31)9-7-14/h3-10,13,31H,11-12H2,1-2H3,(H,29,30)(H,27,28,32).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 468.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).