5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one

C15H17F2N5OS — CID 166307145

IUPAC5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one
SMILESCSc1nc(C(F)F)cc(N2CCN(c3ccc(=O)[nH]c3)CC2)n1
InChIInChI=1S/C15H17F2N5OS/c1-24-15-19-11(14(16)17)8-12(20-15)22-6-4-21(5-7-22)10-2-3-13(23)18-9-10/h2-3,8-9,14H,4-7H2,1H3,(H,18,23)
InChIKeyQGEMEKGBLUPTLN-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.15
Rot. Bonds4

About 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one

5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one (PubChem CID 166307145) has the molecular formula C15H17F2N5OS and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one
PubChem CID166307145
Molecular FormulaC15H17F2N5OS
Molecular Weight353.40 g/mol
Exact Mass353.11
IUPAC Name5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one
SMILESCSc1nc(C(F)F)cc(N2CCN(c3ccc(=O)[nH]c3)CC2)n1
InChIInChI=1S/C15H17F2N5OS/c1-24-15-19-11(14(16)17)8-12(20-15)22-6-4-21(5-7-22)10-2-3-13(23)18-9-10/h2-3,8-9,14H,4-7H2,1H3,(H,18,23)
InChIKeyQGEMEKGBLUPTLN-UHFFFAOYSA-N
XLogP2.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one (CID 166307145) is 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one is CSc1nc(C(F)F)cc(N2CCN(c3ccc(=O)[nH]c3)CC2)n1.
What is the InChIKey of 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one?
The InChIKey is QGEMEKGBLUPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5OS/c1-24-15-19-11(14(16)17)8-12(20-15)22-6-4-21(5-7-22)10-2-3-13(23)18-9-10/h2-3,8-9,14H,4-7H2,1H3,(H,18,23).
What are the key properties of 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one?
5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one has a molecular weight of 353.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 166307145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).