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

C22H25FN4OS — CID 139479193

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C22H25FN4OS/c1-14-19(11-15-5-3-2-4-6-15)24-22(25-21(14)28)29-13-18-12-20(27-26-18)16-7-9-17(23)10-8-16/h7-10,12,15H,2-6,11,13H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyUFXMCGAITOYBFH-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.02
Rot. Bonds6

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

4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 139479193) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID139479193
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C22H25FN4OS/c1-14-19(11-15-5-3-2-4-6-15)24-22(25-21(14)28)29-13-18-12-20(27-26-18)16-7-9-17(23)10-8-16/h7-10,12,15H,2-6,11,13H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyUFXMCGAITOYBFH-UHFFFAOYSA-N
XLogP5.02
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.02
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]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 139479193) is 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is UFXMCGAITOYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-14-19(11-15-5-3-2-4-6-15)24-22(25-21(14)28)29-13-18-12-20(27-26-18)16-7-9-17(23)10-8-16/h7-10,12,15H,2-6,11,13H2,1H3,(H,26,27)(H,24,25,28).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 412.53 g/mol, XLogP of 5.02, 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]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).