3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile

C20H20FN5O3 — CID 167026330

IUPAC3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESCC[C@H]1NC(=O)N(c2nc(F)cc(Oc3ccc(C#N)cc3C(C)(C)C)n2)C1=O
InChIInChI=1S/C20H20FN5O3/c1-5-13-17(27)26(19(28)23-13)18-24-15(21)9-16(25-18)29-14-7-6-11(10-22)8-12(14)20(2,3)4/h6-9,13H,5H2,1-4H3,(H,23,28)/t13-/m1/s1
InChIKeyXHRLPKFVCZZARF-CYBMUJFWSA-N
MW397.41 g/mol
LogP3.41
Rot. Bonds4

About 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile

3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile (PubChem CID 167026330) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile
PubChem CID167026330
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESCC[C@H]1NC(=O)N(c2nc(F)cc(Oc3ccc(C#N)cc3C(C)(C)C)n2)C1=O
InChIInChI=1S/C20H20FN5O3/c1-5-13-17(27)26(19(28)23-13)18-24-15(21)9-16(25-18)29-14-7-6-11(10-22)8-12(14)20(2,3)4/h6-9,13H,5H2,1-4H3,(H,23,28)/t13-/m1/s1
InChIKeyXHRLPKFVCZZARF-CYBMUJFWSA-N
XLogP3.41
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile (CID 167026330) is 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile is CC[C@H]1NC(=O)N(c2nc(F)cc(Oc3ccc(C#N)cc3C(C)(C)C)n2)C1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile?
The InChIKey is XHRLPKFVCZZARF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-5-13-17(27)26(19(28)23-13)18-24-15(21)9-16(25-18)29-14-7-6-11(10-22)8-12(14)20(2,3)4/h6-9,13H,5H2,1-4H3,(H,23,28)/t13-/m1/s1.
What are the key properties of 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile?
3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile has a molecular weight of 397.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 167026330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).