6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C13H11F3N4O3 — CID 22537253

IUPAC6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O3/c1-2-23-12-10(20(21)22)11(17-7-18-12)19-9-5-3-8(4-6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyYDVHEBTZFJBAFH-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.55
Rot. Bonds5

About 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 22537253) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID22537253
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O3/c1-2-23-12-10(20(21)22)11(17-7-18-12)19-9-5-3-8(4-6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyYDVHEBTZFJBAFH-UHFFFAOYSA-N
XLogP3.55
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.55
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

6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22528173
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22533977
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 22537253) is 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is CCOc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is YDVHEBTZFJBAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-2-23-12-10(20(21)22)11(17-7-18-12)19-9-5-3-8(4-6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19).
What are the key properties of 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 328.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22537253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).