6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one

C14H13F4N3OS — CID 145055294

IUPAC6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
SMILESCCSc1cccnc1-c1cc(=O)n(CC(F)(F)C(F)F)cn1
InChIInChI=1S/C14H13F4N3OS/c1-2-23-10-4-3-5-19-12(10)9-6-11(22)21(8-20-9)7-14(17,18)13(15)16/h3-6,8,13H,2,7H2,1H3
InChIKeyMJMPMICZYFJPFJ-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.32
Rot. Bonds6

About 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one

6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one (PubChem CID 145055294) has the molecular formula C14H13F4N3OS and a molecular weight of 347.34 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
PubChem CID145055294
Molecular FormulaC14H13F4N3OS
Molecular Weight347.34 g/mol
Exact Mass347.07
IUPAC Name6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
SMILESCCSc1cccnc1-c1cc(=O)n(CC(F)(F)C(F)F)cn1
InChIInChI=1S/C14H13F4N3OS/c1-2-23-10-4-3-5-19-12(10)9-6-11(22)21(8-20-9)7-14(17,18)13(15)16/h3-6,8,13H,2,7H2,1H3
InChIKeyMJMPMICZYFJPFJ-UHFFFAOYSA-N
XLogP3.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Pyridin-2-Yl-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol
CID 135418937
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24953110
2-(Pyridin-2-ylmethylsulfanyl)pyrido[1,2-a]pyrimidin-4-one
CID 137634749
(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one
CID 127028933
4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135561401
6-ethyl-2-((pyridin-2-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561575
2-((pyridin-2-ylmethyl)thio)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135561710
7-Bromanyl-2-[[5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16232724
2-[(2-Pyridylthio)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45798973
3-(4-fluorophenyl)-6-methyl-2-{[(pyridin-2-yl)methyl]sulfanyl}-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
CID 16820173
3-Methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46814847
2,2,2-trifluoro-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]acetamide
CID 12875790

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
The IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one (CID 145055294) is 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one is CCSc1cccnc1-c1cc(=O)n(CC(F)(F)C(F)F)cn1.
What is the InChIKey of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
The InChIKey is MJMPMICZYFJPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3OS/c1-2-23-10-4-3-5-19-12(10)9-6-11(22)21(8-20-9)7-14(17,18)13(15)16/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one has a molecular weight of 347.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 145055294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).