2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one

C21H19FN6O2 — CID 146624577

IUPAC2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one
SMILESCOc1cc(-c2ccnnc2)cc(C2(c3ccnc(CF)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H19FN6O2/c1-28-19(29)21(27-20(28)23,15-4-5-24-17(9-15)11-22)16-7-14(8-18(10-16)30-2)13-3-6-25-26-12-13/h3-10,12H,11H2,1-2H3,(H2,23,27)
InChIKeyWSWQJKPOXLJJEL-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.05
Rot. Bonds5

About 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one

2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one (PubChem CID 146624577) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one
PubChem CID146624577
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one
SMILESCOc1cc(-c2ccnnc2)cc(C2(c3ccnc(CF)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H19FN6O2/c1-28-19(29)21(27-20(28)23,15-4-5-24-17(9-15)11-22)16-7-14(8-18(10-16)30-2)13-3-6-25-26-12-13/h3-10,12H,11H2,1-2H3,(H2,23,27)
InChIKeyWSWQJKPOXLJJEL-UHFFFAOYSA-N
XLogP2.05
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one (CID 146624577) is 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one is COc1cc(-c2ccnnc2)cc(C2(c3ccnc(CF)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
The InChIKey is WSWQJKPOXLJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-28-19(29)21(27-20(28)23,15-4-5-24-17(9-15)11-22)16-7-14(8-18(10-16)30-2)13-3-6-25-26-12-13/h3-10,12H,11H2,1-2H3,(H2,23,27).
What are the key properties of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one has a molecular weight of 406.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 146624577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).