5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C20H19FN2O2S — CID 135467347

IUPAC5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCCOc2ccccc2F)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H19FN2O2S/c1-14-16(13-15-7-3-2-4-8-15)19(24)23-20(22-14)26-12-11-25-18-10-6-5-9-17(18)21/h2-10H,11-13H2,1H3,(H,22,23,24)
InChIKeyNFIJWBGFBQBTJS-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.98
Rot. Bonds7

About 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one

5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135467347) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135467347
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCCOc2ccccc2F)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H19FN2O2S/c1-14-16(13-15-7-3-2-4-8-15)19(24)23-20(22-14)26-12-11-25-18-10-6-5-9-17(18)21/h2-10H,11-13H2,1H3,(H,22,23,24)
InChIKeyNFIJWBGFBQBTJS-UHFFFAOYSA-N
XLogP3.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4(3H)-Pyrimidinone, 6-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methyl]thio]-5-methyl-
CID 135931702
4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
6-Benzyl-5-methyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086744
4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797267
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797268
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797293
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135797342
HIV-1 inhibitor-61
CID 135931703
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
6-Hydroxy-2-isobutylsulfanyl-5-(4-methoxy-benzyl)-3H-pyrimidin-4-one
CID 846110
2-{[2-(2-fluorophenoxy)ethyl]sulfanyl}quinazolin-4(1H)-one
CID 135435929
5-(3-Methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol
CID 1909478

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135467347) is 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(SCCOc2ccccc2F)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NFIJWBGFBQBTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-14-16(13-15-7-3-2-4-8-15)19(24)23-20(22-14)26-12-11-25-18-10-6-5-9-17(18)21/h2-10H,11-13H2,1H3,(H,22,23,24).
What are the key properties of 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 370.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135467347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).