4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H11N5O6S — CID 168589223

IUPAC4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H11N5O6S/c1-30-18-20-16(12(9-19)17(24)21-18)11-4-2-3-5-14(11)29-15-7-6-10(22(25)26)8-13(15)23(27)28/h2-8H,1H3,(H,20,21,24)
InChIKeyLZWFOGIHKSDXMH-UHFFFAOYSA-N
MW425.38 g/mol
LogP3.64
Rot. Bonds6

About 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589223) has the molecular formula C18H11N5O6S and a molecular weight of 425.38 g/mol. Its IUPAC name is 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589223
Molecular FormulaC18H11N5O6S
Molecular Weight425.38 g/mol
Exact Mass425.04
IUPAC Name4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H11N5O6S/c1-30-18-20-16(12(9-19)17(24)21-18)11-4-2-3-5-14(11)29-15-7-6-10(22(25)26)8-13(15)23(27)28/h2-8H,1H3,(H,20,21,24)
InChIKeyLZWFOGIHKSDXMH-UHFFFAOYSA-N
XLogP3.64
TPSA165.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-methylsulfanyl-4-(2-nitro-5-phenoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588949
4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588589
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
4-[5-(4-methylphenyl)-2-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588948
2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588736
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590069
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589223) is 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LZWFOGIHKSDXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O6S/c1-30-18-20-16(12(9-19)17(24)21-18)11-4-2-3-5-14(11)29-15-7-6-10(22(25)26)8-13(15)23(27)28/h2-8H,1H3,(H,20,21,24).
What are the key properties of 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 425.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).