4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine

C13H12ClN3O3 — CID 63734876

IUPAC4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
SMILESCc1nc(Cl)c(C)c(Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-10(17(18)19)5-4-6-11(7)20-13-8(2)12(14)15-9(3)16-13/h4-6H,1-3H3
InChIKeyJLTWEYJXXBSGDA-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.76
Rot. Bonds3

About 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine

4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine (PubChem CID 63734876) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
PubChem CID63734876
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
SMILESCc1nc(Cl)c(C)c(Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-10(17(18)19)5-4-6-11(7)20-13-8(2)12(14)15-9(3)16-13/h4-6H,1-3H3
InChIKeyJLTWEYJXXBSGDA-UHFFFAOYSA-N
XLogP3.76
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.76
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-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
2-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875828
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
3-chloro-6-(2-methyl-3-nitrophenoxy)pyridazine
CID 54915539
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189
4-chloro-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 61277340
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
CID 80693655
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
5-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875823
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875910

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine (CID 63734876) is 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine is Cc1nc(Cl)c(C)c(Oc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
The InChIKey is JLTWEYJXXBSGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7-10(17(18)19)5-4-6-11(7)20-13-8(2)12(14)15-9(3)16-13/h4-6H,1-3H3.
What are the key properties of 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine has a molecular weight of 293.71 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine is sourced from PubChem (CID 63734876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).