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

C16H9F2N3O2S — CID 135907768

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C16H9F2N3O2S/c17-11-4-1-3-9(13(11)18)8-24-16-20-14(12-5-2-6-23-12)10(7-19)15(22)21-16/h1-6H,8H2,(H,20,21,22)
InChIKeyKKEUMAXJFVVHAQ-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.47
Rot. Bonds4

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

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907768) has the molecular formula C16H9F2N3O2S and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907768
Molecular FormulaC16H9F2N3O2S
Molecular Weight345.33 g/mol
Exact Mass345.04
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C16H9F2N3O2S/c17-11-4-1-3-9(13(11)18)8-24-16-20-14(12-5-2-6-23-12)10(7-19)15(22)21-16/h1-6H,8H2,(H,20,21,22)
InChIKeyKKEUMAXJFVVHAQ-UHFFFAOYSA-N
XLogP3.47
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907768) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccco2)nc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KKEUMAXJFVVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O2S/c17-11-4-1-3-9(13(11)18)8-24-16-20-14(12-5-2-6-23-12)10(7-19)15(22)21-16/h1-6H,8H2,(H,20,21,22).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 345.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).