3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C22H16F3N7O3 — CID 175783072

IUPAC3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESCCc1cc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C2=O)ccc1Oc1ncnc2nc[nH]c12
InChIInChI=1S/C22H16F3N7O3/c1-2-12-5-14(3-4-16(12)35-20-18-19(28-10-27-18)29-11-30-20)32-17(33)9-31(21(32)34)15-6-13(7-26-8-15)22(23,24)25/h3-8,10-11H,2,9H2,1H3,(H,27,28,29,30)
InChIKeyJJXRZSPJRYCNSV-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.09
Rot. Bonds5

About 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 175783072) has the molecular formula C22H16F3N7O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID175783072
Molecular FormulaC22H16F3N7O3
Molecular Weight483.41 g/mol
Exact Mass483.13
IUPAC Name3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESCCc1cc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C2=O)ccc1Oc1ncnc2nc[nH]c12
InChIInChI=1S/C22H16F3N7O3/c1-2-12-5-14(3-4-16(12)35-20-18-19(28-10-27-18)29-11-30-20)32-17(33)9-31(21(32)34)15-6-13(7-26-8-15)22(23,24)25/h3-8,10-11H,2,9H2,1H3,(H,27,28,29,30)
InChIKeyJJXRZSPJRYCNSV-UHFFFAOYSA-N
XLogP4.09
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 175783072) is 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is CCc1cc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C2=O)ccc1Oc1ncnc2nc[nH]c12.
What is the InChIKey of 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is JJXRZSPJRYCNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O3/c1-2-12-5-14(3-4-16(12)35-20-18-19(28-10-27-18)29-11-30-20)32-17(33)9-31(21(32)34)15-6-13(7-26-8-15)22(23,24)25/h3-8,10-11H,2,9H2,1H3,(H,27,28,29,30).
What are the key properties of 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 483.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(7H-purin-6-yloxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 175783072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).