4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile

C17H15N5O3 — CID 75987264

IUPAC4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile
SMILESCCC1NC(=O)N(c2cnc(Oc3ccc(C#N)cc3C)nc2)C1=O
InChIInChI=1S/C17H15N5O3/c1-3-13-15(23)22(17(24)21-13)12-8-19-16(20-9-12)25-14-5-4-11(7-18)6-10(14)2/h4-6,8-9,13H,3H2,1-2H3,(H,21,24)
InChIKeyXNHVHUBNLMEZFO-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.28
Rot. Bonds4

About 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile

4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile (PubChem CID 75987264) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile
PubChem CID75987264
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile
SMILESCCC1NC(=O)N(c2cnc(Oc3ccc(C#N)cc3C)nc2)C1=O
InChIInChI=1S/C17H15N5O3/c1-3-13-15(23)22(17(24)21-13)12-8-19-16(20-9-12)25-14-5-4-11(7-18)6-10(14)2/h4-6,8-9,13H,3H2,1-2H3,(H,21,24)
InChIKeyXNHVHUBNLMEZFO-UHFFFAOYSA-N
XLogP2.28
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-3-methylbenzonitrile
CID 53241406
2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide
CID 140839818
3-tert-butyl-4-[2-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-fluoropyrimidin-4-yl]oxybenzonitrile
CID 167026330
3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile
CID 146290667
4-[[5-(5-ethyl-4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-pyridinyl]oxy]-3-methylbenzonitrile
CID 123402362
3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile
CID 107659015
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
3-methyl-4-[[5-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)-2-pyridinyl]oxy]benzonitrile
CID 156895849
3-[1-(4-cyanophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(5-cyclohexyl-1H-pyrazol-3-yl)propanamide
CID 167781439
3-cyclopropyl-4-[[5-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]benzonitrile
CID 53241113
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile?
The IUPAC name of 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile (CID 75987264) is 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile.
What is the SMILES notation for 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile?
The canonical SMILES for 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile is CCC1NC(=O)N(c2cnc(Oc3ccc(C#N)cc3C)nc2)C1=O.
What is the InChIKey of 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile?
The InChIKey is XNHVHUBNLMEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-3-13-15(23)22(17(24)21-13)12-8-19-16(20-9-12)25-14-5-4-11(7-18)6-10(14)2/h4-6,8-9,13H,3H2,1-2H3,(H,21,24).
What are the key properties of 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile?
4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile has a molecular weight of 337.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile is sourced from PubChem (CID 75987264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).