4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile

C12H8N6O5S — CID 22102954

IUPAC4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
SMILESCSc1nc(N)c([N+](=O)[O-])c(Oc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H8N6O5S/c1-24-12-15-10(14)9(18(21)22)11(16-12)23-7-3-2-6(5-13)8(4-7)17(19)20/h2-4H,1H3,(H2,14,15,16)
InChIKeyBSDNAGMITUCJSO-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.26
Rot. Bonds5

About 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile

4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile (PubChem CID 22102954) has the molecular formula C12H8N6O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
PubChem CID22102954
Molecular FormulaC12H8N6O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Name4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
SMILESCSc1nc(N)c([N+](=O)[O-])c(Oc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H8N6O5S/c1-24-12-15-10(14)9(18(21)22)11(16-12)23-7-3-2-6(5-13)8(4-7)17(19)20/h2-4H,1H3,(H2,14,15,16)
InChIKeyBSDNAGMITUCJSO-UHFFFAOYSA-N
XLogP2.26
TPSA171.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile
CID 22102827
ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102642
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid
CID 22103229
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
CID 102981647
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534
4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
CID 107708799
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102529
3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
CID 80862765
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 103201652
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile?
The IUPAC name of 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile (CID 22102954) is 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile.
What is the SMILES notation for 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile?
The canonical SMILES for 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile is CSc1nc(N)c([N+](=O)[O-])c(Oc2ccc(C#N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile?
The InChIKey is BSDNAGMITUCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O5S/c1-24-12-15-10(14)9(18(21)22)11(16-12)23-7-3-2-6(5-13)8(4-7)17(19)20/h2-4H,1H3,(H2,14,15,16).
What are the key properties of 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile?
4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile has a molecular weight of 348.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile is sourced from PubChem (CID 22102954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).