N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide

C20H17F3N6 — CID 72512777

IUPACN'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide
SMILESCc1cc(/N=N/C(=NNc2ccccc2)c2ccc(C(F)(F)F)cc2)nc(C)n1
InChIInChI=1S/C20H17F3N6/c1-13-12-18(25-14(2)24-13)27-29-19(28-26-17-6-4-3-5-7-17)15-8-10-16(11-9-15)20(21,22)23/h3-12,26H,1-2H3/b28-19?,29-27+
InChIKeyPGPGWFMHBCWBAH-LKJOYUFNSA-N
MW398.39 g/mol
LogP5.67
Rot. Bonds4

About N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide

N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide (PubChem CID 72512777) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide
PubChem CID72512777
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC NameN'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide
SMILESCc1cc(/N=N/C(=NNc2ccccc2)c2ccc(C(F)(F)F)cc2)nc(C)n1
InChIInChI=1S/C20H17F3N6/c1-13-12-18(25-14(2)24-13)27-29-19(28-26-17-6-4-3-5-7-17)15-8-10-16(11-9-15)20(21,22)23/h3-12,26H,1-2H3/b28-19?,29-27+
InChIKeyPGPGWFMHBCWBAH-LKJOYUFNSA-N
XLogP5.67
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-anilino-N-(4,6-dimethylpyrimidin-2-yl)iminobenzenecarboximidamide
CID 71393717
N-phenyl-4-(trifluoromethyl)benzenecarbohydrazonoyl chloride
CID 86046826
N'-anilino-N-phenyliminopyridine-4-carboximidamide
CID 91732185
4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate
CID 135554596
N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide
CID 59112393
N'-anilino-4-iodo-N-phenyliminobenzenecarboximidamide
CID 171377884
4-methyl-N-phenyl-3-(trifluoromethyl)benzenecarbohydrazonoyl chloride
CID 154203611
[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate
CID 3841289
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
N'-anilino-N-[4-(2-phenylethenyl)phenyl]iminobenzenecarboximidamide
CID 53413479
N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
CID 138757139
2,4-dimethyl-6-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 176691058

Frequently Asked Questions

What is the IUPAC name of N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide (CID 72512777) is N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide is Cc1cc(/N=N/C(=NNc2ccccc2)c2ccc(C(F)(F)F)cc2)nc(C)n1.
What is the InChIKey of N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is PGPGWFMHBCWBAH-LKJOYUFNSA-N. The full InChI is InChI=1S/C20H17F3N6/c1-13-12-18(25-14(2)24-13)27-29-19(28-26-17-6-4-3-5-7-17)15-8-10-16(11-9-15)20(21,22)23/h3-12,26H,1-2H3/b28-19?,29-27+.
What are the key properties of N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide?
N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 398.39 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 72512777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).