4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one

C15H17F4N3OS — CID 130312406

IUPAC4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one
SMILESCCSc1cccnc1C1C=CN(CC(F)(F)C(F)F)C(=O)N1C
InChIInChI=1S/C15H17F4N3OS/c1-3-24-11-5-4-7-20-12(11)10-6-8-22(14(23)21(10)2)9-15(18,19)13(16)17/h4-8,10,13H,3,9H2,1-2H3
InChIKeyQTHJREQAHCIBDZ-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.02
Rot. Bonds6

About 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one

4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one (PubChem CID 130312406) has the molecular formula C15H17F4N3OS and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one
PubChem CID130312406
Molecular FormulaC15H17F4N3OS
Molecular Weight363.38 g/mol
Exact Mass363.10
IUPAC Name4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one
SMILESCCSc1cccnc1C1C=CN(CC(F)(F)C(F)F)C(=O)N1C
InChIInChI=1S/C15H17F4N3OS/c1-3-24-11-5-4-7-20-12(11)10-6-8-22(14(23)21(10)2)9-15(18,19)13(16)17/h4-8,10,13H,3,9H2,1-2H3
InChIKeyQTHJREQAHCIBDZ-UHFFFAOYSA-N
XLogP4.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one (CID 130312406) is 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one is CCSc1cccnc1C1C=CN(CC(F)(F)C(F)F)C(=O)N1C.
What is the InChIKey of 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one?
The InChIKey is QTHJREQAHCIBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3OS/c1-3-24-11-5-4-7-20-12(11)10-6-8-22(14(23)21(10)2)9-15(18,19)13(16)17/h4-8,10,13H,3,9H2,1-2H3.
What are the key properties of 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one?
4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one has a molecular weight of 363.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-4H-pyrimidin-2-one is sourced from PubChem (CID 130312406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).