2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

C23H20F3N5O2 — CID 161015471

IUPAC2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C(F)F)C2=O)ccc1OC(C)F
InChIInChI=1S/C23H20F3N5O2/c1-13-8-18(6-7-19(13)33-14(2)24)23(20(32)31(21(25)26)22(27)30-23)17-5-3-4-15(9-17)16-10-28-12-29-11-16/h3-12,14,21H,1-2H3,(H2,27,30)
InChIKeyXBQGDBRLXYYXHE-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.77
Rot. Bonds6

About 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (PubChem CID 161015471) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
PubChem CID161015471
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C(F)F)C2=O)ccc1OC(C)F
InChIInChI=1S/C23H20F3N5O2/c1-13-8-18(6-7-19(13)33-14(2)24)23(20(32)31(21(25)26)22(27)30-23)17-5-3-4-15(9-17)16-10-28-12-29-11-16/h3-12,14,21H,1-2H3,(H2,27,30)
InChIKeyXBQGDBRLXYYXHE-UHFFFAOYSA-N
XLogP3.77
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (CID 161015471) is 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C(F)F)C2=O)ccc1OC(C)F.
What is the InChIKey of 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The InChIKey is XBQGDBRLXYYXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13-8-18(6-7-19(13)33-14(2)24)23(20(32)31(21(25)26)22(27)30-23)17-5-3-4-15(9-17)16-10-28-12-29-11-16/h3-12,14,21H,1-2H3,(H2,27,30).
What are the key properties of 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one has a molecular weight of 455.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is sourced from PubChem (CID 161015471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).