2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C14H13FN2O2S — CID 135924675

IUPAC2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O2S/c1-9-8-13(19)17-14(16-9)20-7-6-12(18)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,17,19)
InChIKeySHGHQJXUMPBKSR-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.58
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135924675) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135924675
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O2S/c1-9-8-13(19)17-14(16-9)20-7-6-12(18)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,17,19)
InChIKeySHGHQJXUMPBKSR-UHFFFAOYSA-N
XLogP2.58
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135929207
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
CID 40663094
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135929202
N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135956095
2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
CID 136745640
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
1-(4-fluorophenyl)-3-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 107781225
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135476954
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54693378
2-chloro-4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 135566938

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135924675) is 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SHGHQJXUMPBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-9-8-13(19)17-14(16-9)20-7-6-12(18)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,17,19).
What are the key properties of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 292.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).