3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C19H12BrF3N6O3 — CID 165167259

IUPAC3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESNc1nccc(Oc2ccc(N3C(=O)CN(c4cncc(C(F)(F)F)c4)C3=O)c(Br)c2)n1
InChIInChI=1S/C19H12BrF3N6O3/c20-13-6-12(32-15-3-4-26-17(24)27-15)1-2-14(13)29-16(30)9-28(18(29)31)11-5-10(7-25-8-11)19(21,22)23/h1-8H,9H2,(H2,24,26,27)
InChIKeyQMOAXXLONOZBJZ-UHFFFAOYSA-N
MW509.24 g/mol
LogP4.00
Rot. Bonds4

About 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 165167259) has the molecular formula C19H12BrF3N6O3 and a molecular weight of 509.24 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID165167259
Molecular FormulaC19H12BrF3N6O3
Molecular Weight509.24 g/mol
Exact Mass508.01
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESNc1nccc(Oc2ccc(N3C(=O)CN(c4cncc(C(F)(F)F)c4)C3=O)c(Br)c2)n1
InChIInChI=1S/C19H12BrF3N6O3/c20-13-6-12(32-15-3-4-26-17(24)27-15)1-2-14(13)29-16(30)9-28(18(29)31)11-5-10(7-25-8-11)19(21,22)23/h1-8H,9H2,(H2,24,26,27)
InChIKeyQMOAXXLONOZBJZ-UHFFFAOYSA-N
XLogP4.00
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.24
LogP ≤ 54.00
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-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 165167259) is 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is Nc1nccc(Oc2ccc(N3C(=O)CN(c4cncc(C(F)(F)F)c4)C3=O)c(Br)c2)n1.
What is the InChIKey of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is QMOAXXLONOZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N6O3/c20-13-6-12(32-15-3-4-26-17(24)27-15)1-2-14(13)29-16(30)9-28(18(29)31)11-5-10(7-25-8-11)19(21,22)23/h1-8H,9H2,(H2,24,26,27).
What are the key properties of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 509.24 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrimidin-4-yl)oxy-2-bromophenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).