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

C15H13F2N3OS — CID 135907782

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N
InChIInChI=1S/C15H13F2N3OS/c1-8(2)13-10(6-18)14(21)20-15(19-13)22-7-9-4-3-5-11(16)12(9)17/h3-5,8H,7H2,1-2H3,(H,19,20,21)
InChIKeyXXPYFOCNASVVFD-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.34
Rot. Bonds4

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

2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135907782) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135907782
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N
InChIInChI=1S/C15H13F2N3OS/c1-8(2)13-10(6-18)14(21)20-15(19-13)22-7-9-4-3-5-11(16)12(9)17/h3-5,8H,7H2,1-2H3,(H,19,20,21)
InChIKeyXXPYFOCNASVVFD-UHFFFAOYSA-N
XLogP3.34
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.34
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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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
2-cyclopentylsulfanyl-4-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135483891
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile (CID 135907782) is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile is CC(C)c1nc(SCc2cccc(F)c2F)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is XXPYFOCNASVVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-8(2)13-10(6-18)14(21)20-15(19-13)22-7-9-4-3-5-11(16)12(9)17/h3-5,8H,7H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 321.35 g/mol, XLogP of 3.34, 4 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]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).