6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine

C12H11ClN4O3S — CID 80878734

IUPAC6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)nc(SC)n1
InChIInChI=1S/C12H11ClN4O3S/c1-14-10-6-11(16-12(15-10)21-2)20-9-4-3-7(17(18)19)5-8(9)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyIJOORFVRSJAUOH-UHFFFAOYSA-N
MW326.77 g/mol
LogP3.59
Rot. Bonds5

About 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine

6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80878734) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID80878734
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)nc(SC)n1
InChIInChI=1S/C12H11ClN4O3S/c1-14-10-6-11(16-12(15-10)21-2)20-9-4-3-7(17(18)19)5-8(9)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyIJOORFVRSJAUOH-UHFFFAOYSA-N
XLogP3.59
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine
CID 80871357
6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine
CID 80878741
6-(2-methoxy-5-nitrophenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80878849
4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 80542312
[6-(2-chlorophenoxy)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80915353
[6-(2-chloro-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920687
2-(2-chloro-4-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 114766888
6-(2-iodophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80875276
4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
CID 113221050
[2-methylsulfanyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-yl]hydrazine
CID 80918206
6-(2-fluoro-3-methylphenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 107662702
3-(2-chloro-4-nitrophenoxy)-1-methylpyrazole
CID 166540212

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 80878734) is 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)nc(SC)n1.
What is the InChIKey of 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is IJOORFVRSJAUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-14-10-6-11(16-12(15-10)21-2)20-9-4-3-7(17(18)19)5-8(9)13/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 326.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80878734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).