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

C23H27FN4OS — CID 139479773

IUPAC4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3cccc(F)c3)n[nH]2)[nH]c1=O
InChIInChI=1S/C23H27FN4OS/c1-2-19-21(11-15-7-4-3-5-8-15)25-23(26-22(19)29)30-14-18-13-20(28-27-18)16-9-6-10-17(24)12-16/h6,9-10,12-13,15H,2-5,7-8,11,14H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyCOZZIOGZULCJMR-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.28
Rot. Bonds7

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

4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479773) has the molecular formula C23H27FN4OS and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479773
Molecular FormulaC23H27FN4OS
Molecular Weight426.56 g/mol
Exact Mass426.19
IUPAC Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3cccc(F)c3)n[nH]2)[nH]c1=O
InChIInChI=1S/C23H27FN4OS/c1-2-19-21(11-15-7-4-3-5-8-15)25-23(26-22(19)29)30-14-18-13-20(28-27-18)16-9-6-10-17(24)12-16/h6,9-10,12-13,15H,2-5,7-8,11,14H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyCOZZIOGZULCJMR-UHFFFAOYSA-N
XLogP5.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.28
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-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479773) is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2cc(-c3cccc(F)c3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is COZZIOGZULCJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4OS/c1-2-19-21(11-15-7-4-3-5-8-15)25-23(26-22(19)29)30-14-18-13-20(28-27-18)16-9-6-10-17(24)12-16/h6,9-10,12-13,15H,2-5,7-8,11,14H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 426.56 g/mol, XLogP of 5.28, 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-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).