2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

C58H56F5N13O6 — CID 158992181

IUPAC2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCC(F)Oc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1.Cc1cc(C2(c3ccnc(F)c3)N=C(N)N(C)C2=O)ccc1OC(C)F.Cc1cc(C2(c3cncc(F)c3)N=C(N)N(C)C2=O)ccc1OC(C)F
InChIInChI=1S/C22H20FN5O2.2C18H18F2N4O2/c1-14(23)30-19-8-6-17(7-9-19)22(20(29)28(2)21(24)27-22)18-5-3-4-15(10-18)16-11-25-13-26-12-16;1-10-6-12(4-5-15(10)26-11(2)19)18(13-7-14(20)9-22-8-13)16(25)24(3)17(21)23-18;1-10-8-12(4-5-14(10)26-11(2)19)18(13-6-7-22-15(20)9-13)16(25)24(3)17(21)23-18/h3-14H,1-2H3,(H2,24,27);2*4-9,11H,1-3H3,(H2,21,23)
InChIKeyJQHIYARSROISEU-UHFFFAOYSA-N
MW1126.16 g/mol
LogP7.38
Rot. Bonds13

About 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (PubChem CID 158992181) has the molecular formula C58H56F5N13O6 and a molecular weight of 1126.16 g/mol. Its IUPAC name is 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
PubChem CID158992181
Molecular FormulaC58H56F5N13O6
Molecular Weight1126.16 g/mol
Exact Mass1125.44
IUPAC Name2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCC(F)Oc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1.Cc1cc(C2(c3ccnc(F)c3)N=C(N)N(C)C2=O)ccc1OC(C)F.Cc1cc(C2(c3cncc(F)c3)N=C(N)N(C)C2=O)ccc1OC(C)F
InChIInChI=1S/C22H20FN5O2.2C18H18F2N4O2/c1-14(23)30-19-8-6-17(7-9-19)22(20(29)28(2)21(24)27-22)18-5-3-4-15(10-18)16-11-25-13-26-12-16;1-10-6-12(4-5-15(10)26-11(2)19)18(13-7-14(20)9-22-8-13)16(25)24(3)17(21)23-18;1-10-8-12(4-5-14(10)26-11(2)19)18(13-6-7-22-15(20)9-13)16(25)24(3)17(21)23-18/h3-14H,1-2H3,(H2,24,27);2*4-9,11H,1-3H3,(H2,21,23)
InChIKeyJQHIYARSROISEU-UHFFFAOYSA-N
XLogP7.38
TPSA255.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.16
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (CID 158992181) is 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is CC(F)Oc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1.Cc1cc(C2(c3ccnc(F)c3)N=C(N)N(C)C2=O)ccc1OC(C)F.Cc1cc(C2(c3cncc(F)c3)N=C(N)N(C)C2=O)ccc1OC(C)F.
What is the InChIKey of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The InChIKey is JQHIYARSROISEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2.2C18H18F2N4O2/c1-14(23)30-19-8-6-17(7-9-19)22(20(29)28(2)21(24)27-22)18-5-3-4-15(10-18)16-11-25-13-26-12-16;1-10-6-12(4-5-15(10)26-11(2)19)18(13-7-14(20)9-22-8-13)16(25)24(3)17(21)23-18;1-10-8-12(4-5-14(10)26-11(2)19)18(13-6-7-22-15(20)9-13)16(25)24(3)17(21)23-18/h3-14H,1-2H3,(H2,24,27);2*4-9,11H,1-3H3,(H2,21,23).
What are the key properties of 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one has a molecular weight of 1126.16 g/mol, XLogP of 7.38, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(2-fluoro-4-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(5-fluoro-3-pyridinyl)-3-methylimidazol-4-one;2-amino-5-[4-(1-fluoroethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is sourced from PubChem (CID 158992181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).