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

C16H15F2N3OS — CID 135907789

IUPAC4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N
InChIInChI=1S/C16H15F2N3OS/c1-16(2,3)13-10(7-19)14(22)21-15(20-13)23-8-9-5-4-6-11(17)12(9)18/h4-6H,8H2,1-3H3,(H,20,21,22)
InChIKeyKAVMSAOLDODQNJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.51
Rot. Bonds3

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

4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907789) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907789
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N
InChIInChI=1S/C16H15F2N3OS/c1-16(2,3)13-10(7-19)14(22)21-15(20-13)23-8-9-5-4-6-11(17)12(9)18/h4-6H,8H2,1-3H3,(H,20,21,22)
InChIKeyKAVMSAOLDODQNJ-UHFFFAOYSA-N
XLogP3.51
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.51
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 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907789) is 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CC(C)(C)c1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N.
What is the InChIKey of 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KAVMSAOLDODQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c1-16(2,3)13-10(7-19)14(22)21-15(20-13)23-8-9-5-4-6-11(17)12(9)18/h4-6H,8H2,1-3H3,(H,20,21,22).
What are the key properties of 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 335.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).