2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

C15H15FN2O2S — CID 135882385

IUPAC2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cccc(F)c2C(C)=O)n1
InChIInChI=1S/C15H15FN2O2S/c1-3-5-10-8-13(20)18-15(17-10)21-12-7-4-6-11(16)14(12)9(2)19/h4,6-8H,3,5H2,1-2H3,(H,17,18,20)
InChIKeyAQUULOUVXLYLHO-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.22
Rot. Bonds5

About 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135882385) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135882385
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cccc(F)c2C(C)=O)n1
InChIInChI=1S/C15H15FN2O2S/c1-3-5-10-8-13(20)18-15(17-10)21-12-7-4-6-11(16)14(12)9(2)19/h4,6-8H,3,5H2,1-2H3,(H,17,18,20)
InChIKeyAQUULOUVXLYLHO-UHFFFAOYSA-N
XLogP3.22
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-fluoro-6-(1-hydroxyethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136668293
2-[2-fluoro-6-(methylaminomethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730596
2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136691224
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
3-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 136985211
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574661
(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
CID 135794417
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135882385) is 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2cccc(F)c2C(C)=O)n1.
What is the InChIKey of 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is AQUULOUVXLYLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-3-5-10-8-13(20)18-15(17-10)21-12-7-4-6-11(16)14(12)9(2)19/h4,6-8H,3,5H2,1-2H3,(H,17,18,20).
What are the key properties of 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 306.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135882385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).