5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C21H26FN3O3S — CID 19100878

IUPAC5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(CCN2CCC(C3(c4ccc(F)cc4)OCCO3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H26FN3O3S/c1-29-20-23-14-15(19(26)24-20)6-9-25-10-7-17(8-11-25)21(27-12-13-28-21)16-2-4-18(22)5-3-16/h2-5,14,17H,6-13H2,1H3,(H,23,24,26)
InChIKeyLEJBSDSSIKCVNR-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.79
Rot. Bonds6

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

5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 19100878) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID19100878
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(CCN2CCC(C3(c4ccc(F)cc4)OCCO3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H26FN3O3S/c1-29-20-23-14-15(19(26)24-20)6-9-25-10-7-17(8-11-25)21(27-12-13-28-21)16-2-4-18(22)5-3-16/h2-5,14,17H,6-13H2,1H3,(H,23,24,26)
InChIKeyLEJBSDSSIKCVNR-UHFFFAOYSA-N
XLogP2.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate
CID 67837872
(1S)-2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-1-naphthalen-1-ylethanol
CID 67939505
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 70591516
2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one
CID 13373518
2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 19781543
1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(6-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-2-yl)ethanone
CID 10345280
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
1-[2-(2-ethyl-5-fluorophenyl)ethyl]piperazine
CID 84798240
4-[2-(4-fluorophenyl)ethyl]morpholine
CID 100965302
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917397
(2R)-9-[2-(2,5-difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561036
(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 58478778

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 19100878) is 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(CCN2CCC(C3(c4ccc(F)cc4)OCCO3)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LEJBSDSSIKCVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-29-20-23-14-15(19(26)24-20)6-9-25-10-7-17(8-11-25)21(27-12-13-28-21)16-2-4-18(22)5-3-16/h2-5,14,17H,6-13H2,1H3,(H,23,24,26).
What are the key properties of 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 419.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 19100878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).