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

C12H11FN2O2S — CID 23136006

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H11FN2O2S/c1-17-10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyIRWDGEVPQPRACG-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.21
Rot. Bonds4

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

2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 23136006) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one
PubChem CID23136006
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H11FN2O2S/c1-17-10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyIRWDGEVPQPRACG-UHFFFAOYSA-N
XLogP2.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-fluorobenzyl)thio)pyrimidin-4(3H)-one
CID 729940
2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 1211482
2-[2-[(4-Fluorophenyl)methylsulfanyl]-5-methoxy-4-oxopyrimidin-1-yl]acetic acid
CID 17974129
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-1H-pyrimidin-6-one
CID 18768350
Tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate
CID 18768355
2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one
CID 18768416
Tert-butyl 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-4-oxopyrimidin-1-yl]acetate
CID 18768431
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768458
2-[5-Ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
CID 23135953
2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 23135967
2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 56731972

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one (CID 23136006) is 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one is COc1cnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is IRWDGEVPQPRACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-17-10-6-14-12(15-11(10)16)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 266.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 23136006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).