N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

C17H14F4N6 — CID 119056177

IUPACN-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1ncc(/C=N/Nc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1F
InChIInChI=1S/C17H14F4N6/c1-2-27-15(18)12(10-23-27)9-22-26-16-24-13(11-6-4-3-5-7-11)8-14(25-16)17(19,20)21/h3-10H,2H2,1H3,(H,24,25,26)/b22-9+
InChIKeyIDFYOQIJGYBIPW-LSFURLLWSA-N
MW378.33 g/mol
LogP3.96
Rot. Bonds5

About N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 119056177) has the molecular formula C17H14F4N6 and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID119056177
Molecular FormulaC17H14F4N6
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC NameN-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1ncc(/C=N/Nc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1F
InChIInChI=1S/C17H14F4N6/c1-2-27-15(18)12(10-23-27)9-22-26-16-24-13(11-6-4-3-5-7-11)8-14(25-16)17(19,20)21/h3-10H,2H2,1H3,(H,24,25,26)/b22-9+
InChIKeyIDFYOQIJGYBIPW-LSFURLLWSA-N
XLogP3.96
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 171131242
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 124845821
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 5189695
4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
CID 124848720
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 124854341
2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine
CID 12519366
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 45128965
4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
CID 124846021
N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338887
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 171314948
4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
CID 171131251
4-(4-ethylphenyl)-N-[(2-ethylpyrazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821825

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 119056177) is N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is CCn1ncc(/C=N/Nc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1F.
What is the InChIKey of N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IDFYOQIJGYBIPW-LSFURLLWSA-N. The full InChI is InChI=1S/C17H14F4N6/c1-2-27-15(18)12(10-23-27)9-22-26-16-24-13(11-6-4-3-5-7-11)8-14(25-16)17(19,20)21/h3-10H,2H2,1H3,(H,24,25,26)/b22-9+.
What are the key properties of N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 378.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 119056177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).