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

C21H23FN4OS — CID 139479740

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]1
InChIInChI=1S/C21H23FN4OS/c22-16-8-6-15(7-9-16)19-11-18(25-26-19)13-28-21-23-17(12-20(27)24-21)10-14-4-2-1-3-5-14/h6-9,11-12,14H,1-5,10,13H2,(H,25,26)(H,23,24,27)
InChIKeyJXDVSMWTJRSEIA-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.71
Rot. Bonds6

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

4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479740) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479740
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]1
InChIInChI=1S/C21H23FN4OS/c22-16-8-6-15(7-9-16)19-11-18(25-26-19)13-28-21-23-17(12-20(27)24-21)10-14-4-2-1-3-5-14/h6-9,11-12,14H,1-5,10,13H2,(H,25,26)(H,23,24,27)
InChIKeyJXDVSMWTJRSEIA-UHFFFAOYSA-N
XLogP4.71
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.71
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-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479740) is 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is O=c1cc(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is JXDVSMWTJRSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c22-16-8-6-15(7-9-16)19-11-18(25-26-19)13-28-21-23-17(12-20(27)24-21)10-14-4-2-1-3-5-14/h6-9,11-12,14H,1-5,10,13H2,(H,25,26)(H,23,24,27).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 398.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).