N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine

C13H11F3N4O3 — CID 2822932

IUPACN,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILESCN(C)c1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3
InChIKeyOTOVXTRWRNFAGK-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.26
Rot. Bonds4

About N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine

N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine (PubChem CID 2822932) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
PubChem CID2822932
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC NameN,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILESCN(C)c1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3
InChIKeyOTOVXTRWRNFAGK-UHFFFAOYSA-N
XLogP3.26
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The IUPAC name of N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine (CID 2822932) is N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine.
What is the SMILES notation for N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The canonical SMILES for N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine is CN(C)c1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The InChIKey is OTOVXTRWRNFAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine has a molecular weight of 328.25 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 2822932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).