1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one

C21H23N5O3 — CID 155552985

IUPAC1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one
SMILESCCO/N=C/c1ccc(OCC#CCN2CCN(c3ccnc(N)c3)C2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-2-29-24-16-17-5-7-19(8-6-17)28-14-4-3-11-25-12-13-26(21(25)27)18-9-10-23-20(22)15-18/h5-10,15-16H,2,11-14H2,1H3,(H2,22,23)/b24-16+
InChIKeyAUTPZIUMMMGOCY-LFVJCYFKSA-N
MW393.45 g/mol
LogP2.36
Rot. Bonds7

About 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one

1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one (PubChem CID 155552985) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one
PubChem CID155552985
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one
SMILESCCO/N=C/c1ccc(OCC#CCN2CCN(c3ccnc(N)c3)C2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-2-29-24-16-17-5-7-19(8-6-17)28-14-4-3-11-25-12-13-26(21(25)27)18-9-10-23-20(22)15-18/h5-10,15-16H,2,11-14H2,1H3,(H2,22,23)/b24-16+
InChIKeyAUTPZIUMMMGOCY-LFVJCYFKSA-N
XLogP2.36
TPSA93.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one?
The IUPAC name of 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one (CID 155552985) is 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one?
The canonical SMILES for 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one is CCO/N=C/c1ccc(OCC#CCN2CCN(c3ccnc(N)c3)C2=O)cc1.
What is the InChIKey of 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one?
The InChIKey is AUTPZIUMMMGOCY-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-29-24-16-17-5-7-19(8-6-17)28-14-4-3-11-25-12-13-26(21(25)27)18-9-10-23-20(22)15-18/h5-10,15-16H,2,11-14H2,1H3,(H2,22,23)/b24-16+.
What are the key properties of 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one?
1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one has a molecular weight of 393.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-pyridinyl)-3-[4-[4-[(E)-ethoxyiminomethyl]phenoxy]but-2-ynyl]imidazolidin-2-one is sourced from PubChem (CID 155552985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).