4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

C17H18F4N8 — CID 124848720

IUPAC4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1ncc(-c2cc(C(F)(F)F)nc(N/N=C\c3c(C)nn(C)c3F)n2)c1C
InChIInChI=1S/C17H18F4N8/c1-5-29-10(3)12(8-23-29)13-6-14(17(19,20)21)25-16(24-13)26-22-7-11-9(2)27-28(4)15(11)18/h6-8H,5H2,1-4H3,(H,24,25,26)/b22-7-
InChIKeyNHJPDZOTGARFHV-HOEBFWFUSA-N
MW410.38 g/mol
LogP3.31
Rot. Bonds5

About 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 124848720) has the molecular formula C17H18F4N8 and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID124848720
Molecular FormulaC17H18F4N8
Molecular Weight410.38 g/mol
Exact Mass410.16
IUPAC Name4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1ncc(-c2cc(C(F)(F)F)nc(N/N=C\c3c(C)nn(C)c3F)n2)c1C
InChIInChI=1S/C17H18F4N8/c1-5-29-10(3)12(8-23-29)13-6-14(17(19,20)21)25-16(24-13)26-22-7-11-9(2)27-28(4)15(11)18/h6-8H,5H2,1-4H3,(H,24,25,26)/b22-7-
InChIKeyNHJPDZOTGARFHV-HOEBFWFUSA-N
XLogP3.31
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 124848720) is 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is CCn1ncc(-c2cc(C(F)(F)F)nc(N/N=C\c3c(C)nn(C)c3F)n2)c1C.
What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NHJPDZOTGARFHV-HOEBFWFUSA-N. The full InChI is InChI=1S/C17H18F4N8/c1-5-29-10(3)12(8-23-29)13-6-14(17(19,20)21)25-16(24-13)26-22-7-11-9(2)27-28(4)15(11)18/h6-8H,5H2,1-4H3,(H,24,25,26)/b22-7-.
What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 410.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 124848720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).