2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine

C13H10F3N3O3 — CID 175592283

IUPAC2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCc1nc(C)c([N+](=O)[O-])c(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H10F3N3O3/c1-7-11(19(20)21)12(18-8(2)17-7)22-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
InChIKeyAKPOBJDGPCENET-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.81
Rot. Bonds3

About 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine

2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 175592283) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID175592283
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCc1nc(C)c([N+](=O)[O-])c(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H10F3N3O3/c1-7-11(19(20)21)12(18-8(2)17-7)22-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
InChIKeyAKPOBJDGPCENET-UHFFFAOYSA-N
XLogP3.81
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.81
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

6-chloro-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
CID 61057396
N,2,5-trimethyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874515
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
CID 139654304
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
2-methyl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbonyl chloride
CID 15104281
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
2,6-dimethoxy-4-methyl-8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 11058632

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 175592283) is 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine is Cc1nc(C)c([N+](=O)[O-])c(Oc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is AKPOBJDGPCENET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-7-11(19(20)21)12(18-8(2)17-7)22-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3.
What are the key properties of 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 313.24 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 175592283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).