6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine

C17H14ClN5O3 — CID 23482069

IUPAC6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C17H14ClN5O3/c1-10-7-13(8-11(2)14(10)18)26-17-15(23(24)25)16(20-9-21-17)22-12-3-5-19-6-4-12/h3-9H,1-2H3,(H,19,20,21,22)
InChIKeyOFFUCWCYXCXEIN-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.59
Rot. Bonds5

About 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine

6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 23482069) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID23482069
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C17H14ClN5O3/c1-10-7-13(8-11(2)14(10)18)26-17-15(23(24)25)16(20-9-21-17)22-12-3-5-19-6-4-12/h3-9H,1-2H3,(H,19,20,21,22)
InChIKeyOFFUCWCYXCXEIN-UHFFFAOYSA-N
XLogP4.59
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.59
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

6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine (CID 23482069) is 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine is Cc1cc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is OFFUCWCYXCXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-10-7-13(8-11(2)14(10)18)26-17-15(23(24)25)16(20-9-21-17)22-12-3-5-19-6-4-12/h3-9H,1-2H3,(H,19,20,21,22).
What are the key properties of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 371.78 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 23482069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).