4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one

C23H26F2N4OS — CID 139479280

IUPAC4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)c(F)c3)n[nH]2)[nH]c1=O
InChIInChI=1S/C23H26F2N4OS/c1-2-17-21(10-14-6-4-3-5-7-14)26-23(27-22(17)30)31-13-16-12-20(29-28-16)15-8-9-18(24)19(25)11-15/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyFQPGHRPFNGFXAG-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.42
Rot. Bonds7

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

4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479280) has the molecular formula C23H26F2N4OS and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479280
Molecular FormulaC23H26F2N4OS
Molecular Weight444.55 g/mol
Exact Mass444.18
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)c(F)c3)n[nH]2)[nH]c1=O
InChIInChI=1S/C23H26F2N4OS/c1-2-17-21(10-14-6-4-3-5-7-14)26-23(27-22(17)30)31-13-16-12-20(29-28-16)15-8-9-18(24)19(25)11-15/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyFQPGHRPFNGFXAG-UHFFFAOYSA-N
XLogP5.42
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (CID 139479280) is 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)c(F)c3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is FQPGHRPFNGFXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4OS/c1-2-17-21(10-14-6-4-3-5-7-14)26-23(27-22(17)30)31-13-16-12-20(29-28-16)15-8-9-18(24)19(25)11-15/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 444.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).