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

C24H21FN4O3S — CID 139479199

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc3c(c2)OCO3)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H21FN4O3S/c1-2-18-20(9-14-3-8-21-22(10-14)32-13-31-21)26-24(27-23(18)30)33-12-17-11-19(29-28-17)15-4-6-16(25)7-5-15/h3-8,10-11H,2,9,12-13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyHLJMMBFUZZXZMH-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.47
Rot. Bonds7

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

4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479199) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479199
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc3c(c2)OCO3)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H21FN4O3S/c1-2-18-20(9-14-3-8-21-22(10-14)32-13-31-21)26-24(27-23(18)30)33-12-17-11-19(29-28-17)15-4-6-16(25)7-5-15/h3-8,10-11H,2,9,12-13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyHLJMMBFUZZXZMH-UHFFFAOYSA-N
XLogP4.47
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479199) is 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2ccc3c(c2)OCO3)nc(SCc2cc(-c3ccc(F)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is HLJMMBFUZZXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-2-18-20(9-14-3-8-21-22(10-14)32-13-31-21)26-24(27-23(18)30)33-12-17-11-19(29-28-17)15-4-6-16(25)7-5-15/h3-8,10-11H,2,9,12-13H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 464.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).