(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione

C20H20FN5O3 — CID 164732714

IUPAC(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(Oc2cc(F)nc(N3C(=O)N[C@H](CC)C3=O)n2)c(C(C)(C)C)c1
InChIInChI=1S/C20H20FN5O3/c1-6-13-17(27)26(19(28)23-13)18-24-15(21)10-16(25-18)29-14-8-7-11(22-5)9-12(14)20(2,3)4/h7-10,13H,6H2,1-4H3,(H,23,28)/t13-/m1/s1
InChIKeyCQWYIKODWJLIDN-CYBMUJFWSA-N
MW397.41 g/mol
LogP4.09
Rot. Bonds4

About (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione

(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione (PubChem CID 164732714) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione
PubChem CID164732714
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(Oc2cc(F)nc(N3C(=O)N[C@H](CC)C3=O)n2)c(C(C)(C)C)c1
InChIInChI=1S/C20H20FN5O3/c1-6-13-17(27)26(19(28)23-13)18-24-15(21)10-16(25-18)29-14-8-7-11(22-5)9-12(14)20(2,3)4/h7-10,13H,6H2,1-4H3,(H,23,28)/t13-/m1/s1
InChIKeyCQWYIKODWJLIDN-CYBMUJFWSA-N
XLogP4.09
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione (CID 164732714) is (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione is [C-]#[N+]c1ccc(Oc2cc(F)nc(N3C(=O)N[C@H](CC)C3=O)n2)c(C(C)(C)C)c1.
What is the InChIKey of (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione?
The InChIKey is CQWYIKODWJLIDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-6-13-17(27)26(19(28)23-13)18-24-15(21)10-16(25-18)29-14-8-7-11(22-5)9-12(14)20(2,3)4/h7-10,13H,6H2,1-4H3,(H,23,28)/t13-/m1/s1.
What are the key properties of (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione?
(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione has a molecular weight of 397.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 164732714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).