5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C25H21FN2O2S — CID 135446857

IUPAC5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
InChIKeyCVFAKKRGDBITIT-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.19
Rot. Bonds7

About 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135446857) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135446857
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
InChIKeyCVFAKKRGDBITIT-UHFFFAOYSA-N
XLogP5.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135446857) is 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is CCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is CVFAKKRGDBITIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30).
What are the key properties of 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 432.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135446857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).