4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H8F2N4O4S — CID 168588589

IUPAC4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc([N+](=O)[O-])ccc2OC(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H8F2N4O4S/c1-24-13-17-10(8(5-16)11(20)18-13)7-4-6(19(21)22)2-3-9(7)23-12(14)15/h2-4,12H,1H3,(H,17,18,20)
InChIKeyFGQNQFXVTUHIKP-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.54
Rot. Bonds5

About 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588589) has the molecular formula C13H8F2N4O4S and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588589
Molecular FormulaC13H8F2N4O4S
Molecular Weight354.29 g/mol
Exact Mass354.02
IUPAC Name4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc([N+](=O)[O-])ccc2OC(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H8F2N4O4S/c1-24-13-17-10(8(5-16)11(20)18-13)7-4-6(19(21)22)2-3-9(7)23-12(14)15/h2-4,12H,1H3,(H,17,18,20)
InChIKeyFGQNQFXVTUHIKP-UHFFFAOYSA-N
XLogP2.54
TPSA121.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589223
2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588736
4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588672
4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177
4-[5-(4-methylphenyl)-2-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588948
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
2-methylsulfanyl-4-(2-nitro-5-phenoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588949
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590069
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-[5-methyl-2-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588060
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588589) is 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc([N+](=O)[O-])ccc2OC(F)F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FGQNQFXVTUHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O4S/c1-24-13-17-10(8(5-16)11(20)18-13)7-4-6(19(21)22)2-3-9(7)23-12(14)15/h2-4,12H,1H3,(H,17,18,20).
What are the key properties of 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 354.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).