2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one

C22H21F2N3O3 — CID 25073048

IUPAC2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCOCC#Cc1cccc(C2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H21F2N3O3/c1-14-12-17(9-10-18(14)30-20(23)24)22(19(28)27(2)21(25)26-22)16-8-4-6-15(13-16)7-5-11-29-3/h4,6,8-10,12-13,20H,11H2,1-3H3,(H2,25,26)
InChIKeyLPWLYKMGJPRNKN-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.62
Rot. Bonds5

About 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 25073048) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID25073048
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCOCC#Cc1cccc(C2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H21F2N3O3/c1-14-12-17(9-10-18(14)30-20(23)24)22(19(28)27(2)21(25)26-22)16-8-4-6-15(13-16)7-5-11-29-3/h4,6,8-10,12-13,20H,11H2,1-3H3,(H2,25,26)
InChIKeyLPWLYKMGJPRNKN-UHFFFAOYSA-N
XLogP2.62
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 25073048) is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one is COCC#Cc1cccc(C2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is LPWLYKMGJPRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-14-12-17(9-10-18(14)30-20(23)24)22(19(28)27(2)21(25)26-22)16-8-4-6-15(13-16)7-5-11-29-3/h4,6,8-10,12-13,20H,11H2,1-3H3,(H2,25,26).
What are the key properties of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 413.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25073048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).