4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine

C12H10ClN3O3 — CID 23477233

IUPAC4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
SMILESCc1cc(C)cc(Oc2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3/c1-7-3-8(2)5-9(4-7)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3
InChIKeyYRHWRFNBOAQZQH-UHFFFAOYSA-N
MW279.68 g/mol
LogP3.45
Rot. Bonds3

About 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine

4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine (PubChem CID 23477233) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
PubChem CID23477233
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
SMILESCc1cc(C)cc(Oc2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3/c1-7-3-8(2)5-9(4-7)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3
InChIKeyYRHWRFNBOAQZQH-UHFFFAOYSA-N
XLogP3.45
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
4-chloro-6-(2-chloro-5-methylphenoxy)-5-nitropyrimidine
CID 62101505
4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479139
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine
CID 62102493
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
4-chloro-6-(2,5-difluorophenoxy)-5-nitropyrimidine
CID 55169851
1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23479186
4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
CID 62102170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine (CID 23477233) is 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine is Cc1cc(C)cc(Oc2ncnc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
The InChIKey is YRHWRFNBOAQZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-7-3-8(2)5-9(4-7)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3.
What are the key properties of 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine has a molecular weight of 279.68 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 23477233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).