4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile

C13H11N5O5S — CID 22102827

IUPAC4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile
SMILESCc1cc(Oc2nc(S(C)(=O)=O)nc(N)c2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C13H11N5O5S/c1-7-5-9(4-3-8(7)6-14)23-12-10(18(19)20)11(15)16-13(17-12)24(2,21)22/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyLHSGFOMJVTVCBU-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.34
Rot. Bonds4

About 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile

4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile (PubChem CID 22102827) has the molecular formula C13H11N5O5S and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile
PubChem CID22102827
Molecular FormulaC13H11N5O5S
Molecular Weight349.33 g/mol
Exact Mass349.05
IUPAC Name4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile
SMILESCc1cc(Oc2nc(S(C)(=O)=O)nc(N)c2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C13H11N5O5S/c1-7-5-9(4-3-8(7)6-14)23-12-10(18(19)20)11(15)16-13(17-12)24(2,21)22/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyLHSGFOMJVTVCBU-UHFFFAOYSA-N
XLogP1.34
TPSA162.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
CID 22102954
ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
CID 22102889
ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102642
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
CID 22103273
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
2-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876010
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile?
The IUPAC name of 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile (CID 22102827) is 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile.
What is the SMILES notation for 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile?
The canonical SMILES for 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile is Cc1cc(Oc2nc(S(C)(=O)=O)nc(N)c2[N+](=O)[O-])ccc1C#N.
What is the InChIKey of 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile?
The InChIKey is LHSGFOMJVTVCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5S/c1-7-5-9(4-3-8(7)6-14)23-12-10(18(19)20)11(15)16-13(17-12)24(2,21)22/h3-5H,1-2H3,(H2,15,16,17).
What are the key properties of 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile?
4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile has a molecular weight of 349.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile is sourced from PubChem (CID 22102827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).