4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid

C13H11N3O5 — CID 83180726

IUPAC4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1Oc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C13H11N3O5/c1-7-4-3-5-10(16(19)20)11(7)21-13-14-6-9(12(17)18)8(2)15-13/h3-6H,1-2H3,(H,17,18)
InChIKeyGKWZQBLARDVUCN-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.49
Rot. Bonds4

About 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid

4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid (PubChem CID 83180726) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid
PubChem CID83180726
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1Oc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C13H11N3O5/c1-7-4-3-5-10(16(19)20)11(7)21-13-14-6-9(12(17)18)8(2)15-13/h3-6H,1-2H3,(H,17,18)
InChIKeyGKWZQBLARDVUCN-UHFFFAOYSA-N
XLogP2.49
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-(2-methoxyphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181861
2-(5-chloro-2-methylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181646
2-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181128
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940584
2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554847
4-methyl-2-(2-phenoxyethoxy)pyrimidine-5-carboxylic acid
CID 83181490
(1S)-1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-amine
CID 103938047
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83123552
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid (CID 83180726) is 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid is Cc1cccc([N+](=O)[O-])c1Oc1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid?
The InChIKey is GKWZQBLARDVUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-4-3-5-10(16(19)20)11(7)21-13-14-6-9(12(17)18)8(2)15-13/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid?
4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83180726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).