6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C13H13F3N6O2 — CID 22528173

IUPAC6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCN(C)Nc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N6O2/c1-21(2)20-12-10(22(23)24)11(17-7-18-12)19-9-5-3-8(4-6-9)13(14,15)16/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyYPRYBSZBQURSRO-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.04
Rot. Bonds5

About 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 22528173) has the molecular formula C13H13F3N6O2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID22528173
Molecular FormulaC13H13F3N6O2
Molecular Weight342.28 g/mol
Exact Mass342.11
IUPAC Name6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCN(C)Nc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N6O2/c1-21(2)20-12-10(22(23)24)11(17-7-18-12)19-9-5-3-8(4-6-9)13(14,15)16/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyYPRYBSZBQURSRO-UHFFFAOYSA-N
XLogP3.04
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22533977
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481171
N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536651

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 22528173) is 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is CN(C)Nc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is YPRYBSZBQURSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O2/c1-21(2)20-12-10(22(23)24)11(17-7-18-12)19-9-5-3-8(4-6-9)13(14,15)16/h3-7H,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 342.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22528173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).