2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

C27H21ClN4O — CID 59387962

IUPAC2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(-c2cccnc2Cl)c1
InChIInChI=1S/C27H21ClN4O/c28-24-23(15-8-16-30-24)20-10-7-9-19(17-20)18-32-25(33)27(31-26(32)29,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17H,18H2,(H2,29,31)
InChIKeyUCIYVAYUVKYXNY-UHFFFAOYSA-N
MW452.95 g/mol
LogP5.00
Rot. Bonds5

About 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 59387962) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID59387962
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(-c2cccnc2Cl)c1
InChIInChI=1S/C27H21ClN4O/c28-24-23(15-8-16-30-24)20-10-7-9-19(17-20)18-32-25(33)27(31-26(32)29,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17H,18H2,(H2,29,31)
InChIKeyUCIYVAYUVKYXNY-UHFFFAOYSA-N
XLogP5.00
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 59387962) is 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(-c2cccnc2Cl)c1.
What is the InChIKey of 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is UCIYVAYUVKYXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c28-24-23(15-8-16-30-24)20-10-7-9-19(17-20)18-32-25(33)27(31-26(32)29,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17H,18H2,(H2,29,31).
What are the key properties of 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 452.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 59387962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).