5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

C15H17FN2O2S — CID 135439625

IUPAC5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCOCc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H17FN2O2S/c1-10-13(14(19)18-15(17-10)21-2)7-8-20-9-11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3,(H,17,18,19)
InChIKeyBHHHTIOGWPVZAD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.70
Rot. Bonds6

About 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135439625) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135439625
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCOCc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H17FN2O2S/c1-10-13(14(19)18-15(17-10)21-2)7-8-20-9-11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3,(H,17,18,19)
InChIKeyBHHHTIOGWPVZAD-UHFFFAOYSA-N
XLogP2.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.70
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-benzyl-2-(benzyloxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 135924220
benzyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135449278
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155521490
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155535478
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155556770
5-[2-(benzyloxy)ethyl]-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135492798
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
2-(benzyloxymethylsulfanyl)-4-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136310618
2-(benzyloxymethylsulfanyl)-4-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one
CID 136310626
7-(2-Fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 156461363
2-Methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 156461445

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135439625) is 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(CCOCc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BHHHTIOGWPVZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-10-13(14(19)18-15(17-10)21-2)7-8-20-9-11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3,(H,17,18,19).
What are the key properties of 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 308.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenyl)methoxy]ethyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135439625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).