4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine

C22H24FN7 — CID 157055805

IUPAC4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
SMILESCC(C)(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(F)c3)nc(N)n2)n1
InChIInChI=1S/C22H24FN7/c1-22(2,3)20-9-5-8-16(27-20)12-26-13-19(30-25)18-11-17(28-21(24)29-18)14-6-4-7-15(23)10-14/h4-11,13H,12,25H2,1-3H3,(H2,24,28,29)/b26-13+,30-19?
InChIKeyIYIAVSFEVHLDIB-HVDVHDRBSA-N
MW405.48 g/mol
LogP3.49
Rot. Bonds5

About 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine

4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine (PubChem CID 157055805) has the molecular formula C22H24FN7 and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
PubChem CID157055805
Molecular FormulaC22H24FN7
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Name4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
SMILESCC(C)(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(F)c3)nc(N)n2)n1
InChIInChI=1S/C22H24FN7/c1-22(2,3)20-9-5-8-16(27-20)12-26-13-19(30-25)18-11-17(28-21(24)29-18)14-6-4-7-15(23)10-14/h4-11,13H,12,25H2,1-3H3,(H2,24,28,29)/b26-13+,30-19?
InChIKeyIYIAVSFEVHLDIB-HVDVHDRBSA-N
XLogP3.49
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine (CID 157055805) is 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine is CC(C)(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(F)c3)nc(N)n2)n1.
What is the InChIKey of 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine?
The InChIKey is IYIAVSFEVHLDIB-HVDVHDRBSA-N. The full InChI is InChI=1S/C22H24FN7/c1-22(2,3)20-9-5-8-16(27-20)12-26-13-19(30-25)18-11-17(28-21(24)29-18)14-6-4-7-15(23)10-14/h4-11,13H,12,25H2,1-3H3,(H2,24,28,29)/b26-13+,30-19?.
What are the key properties of 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine?
4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine has a molecular weight of 405.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 157055805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).