2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one

C22H22FN5O2S — CID 135952667

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H22FN5O2S/c23-17-6-4-16(5-7-17)15-31-22-25-18(13-20(29)26-22)14-21(30)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13H,9-12,14-15H2,(H,25,26,29)
InChIKeyWWLUWSNEGYLDFE-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.49
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one (PubChem CID 135952667) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
PubChem CID135952667
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H22FN5O2S/c23-17-6-4-16(5-7-17)15-31-22-25-18(13-20(29)26-22)14-21(30)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13H,9-12,14-15H2,(H,25,26,29)
InChIKeyWWLUWSNEGYLDFE-UHFFFAOYSA-N
XLogP2.49
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one
CID 136201717
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2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
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N-Cycloheptyl-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
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N-(5-fluoro-2-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
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3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(4-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide
CID 10230030
3-[3-[(4-Fluorophenyl)methyl-pyridin-2-ylamino]propylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 20207368
N-(4-Fluorophenylethyl)-1-benzyl-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157663
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide
CID 44338073
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-propionamide
CID 44338198
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 71601252

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one (CID 135952667) is 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one is O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is WWLUWSNEGYLDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-17-6-4-16(5-7-17)15-31-22-25-18(13-20(29)26-22)14-21(30)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13H,9-12,14-15H2,(H,25,26,29).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 439.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135952667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).