(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione

C20H19F3N4O4 — CID 90025090

IUPAC(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione
SMILESCC[C@@]1(C)NC(=O)N(c2ccnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)n2)C1=O
InChIInChI=1S/C20H19F3N4O4/c1-4-18(2)15(28)27(17(29)26-18)14-7-8-24-16(25-14)31-12-6-5-11-10-30-19(3,13(11)9-12)20(21,22)23/h5-9H,4,10H2,1-3H3,(H,26,29)/t18-,19?/m1/s1
InChIKeyJCGQBVJRJYFVAF-MRTLOADZSA-N
MW436.39 g/mol
LogP3.80
Rot. Bonds4

About (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione

(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione (PubChem CID 90025090) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione
PubChem CID90025090
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione
SMILESCC[C@@]1(C)NC(=O)N(c2ccnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)n2)C1=O
InChIInChI=1S/C20H19F3N4O4/c1-4-18(2)15(28)27(17(29)26-18)14-7-8-24-16(25-14)31-12-6-5-11-10-30-19(3,13(11)9-12)20(21,22)23/h5-9H,4,10H2,1-3H3,(H,26,29)/t18-,19?/m1/s1
InChIKeyJCGQBVJRJYFVAF-MRTLOADZSA-N
XLogP3.80
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione (CID 90025090) is (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione is CC[C@@]1(C)NC(=O)N(c2ccnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)n2)C1=O.
What is the InChIKey of (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is JCGQBVJRJYFVAF-MRTLOADZSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-4-18(2)15(28)27(17(29)26-18)14-7-8-24-16(25-14)31-12-6-5-11-10-30-19(3,13(11)9-12)20(21,22)23/h5-9H,4,10H2,1-3H3,(H,26,29)/t18-,19?/m1/s1.
What are the key properties of (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione?
(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 436.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 90025090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).