2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H9F2N3OS — CID 135907792

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N
InChIInChI=1S/C13H9F2N3OS/c1-7-9(5-16)12(19)18-13(17-7)20-6-8-3-2-4-10(14)11(8)15/h2-4H,6H2,1H3,(H,17,18,19)
InChIKeyVTXCMBMATZHHSJ-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.52
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907792) has the molecular formula C13H9F2N3OS and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907792
Molecular FormulaC13H9F2N3OS
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N
InChIInChI=1S/C13H9F2N3OS/c1-7-9(5-16)12(19)18-13(17-7)20-6-8-3-2-4-10(14)11(8)15/h2-4H,6H2,1H3,(H,17,18,19)
InChIKeyVTXCMBMATZHHSJ-UHFFFAOYSA-N
XLogP2.52
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907792) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VTXCMBMATZHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3OS/c1-7-9(5-16)12(19)18-13(17-7)20-6-8-3-2-4-10(14)11(8)15/h2-4H,6H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 293.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).