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

C24H27F3N4OS — CID 139479541

IUPAC4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H27F3N4OS/c1-2-19-21(11-15-7-4-3-5-8-15)28-23(29-22(19)32)33-14-18-13-20(31-30-18)16-9-6-10-17(12-16)24(25,26)27/h6,9-10,12-13,15H,2-5,7-8,11,14H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyNBPIZRYKXHCUPF-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.16
Rot. Bonds7

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

4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479541) has the molecular formula C24H27F3N4OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479541
Molecular FormulaC24H27F3N4OS
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H27F3N4OS/c1-2-19-21(11-15-7-4-3-5-8-15)28-23(29-22(19)32)33-14-18-13-20(31-30-18)16-9-6-10-17(12-16)24(25,26)27/h6,9-10,12-13,15H,2-5,7-8,11,14H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyNBPIZRYKXHCUPF-UHFFFAOYSA-N
XLogP6.16
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479541) is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NBPIZRYKXHCUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4OS/c1-2-19-21(11-15-7-4-3-5-8-15)28-23(29-22(19)32)33-14-18-13-20(31-30-18)16-9-6-10-17(12-16)24(25,26)27/h6,9-10,12-13,15H,2-5,7-8,11,14H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 476.57 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).