2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde

C24H22FN5O2 — CID 137354175

IUPAC2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde
SMILESCCc1ccc(Nc2ncc(C=O)cn2)cc1.Cc1cc(-c2ncc(C=O)[nH]2)ccc1F
InChIInChI=1S/C13H13N3O.C11H9FN2O/c1-2-10-3-5-12(6-4-10)16-13-14-7-11(9-17)8-15-13;1-7-4-8(2-3-10(7)12)11-13-5-9(6-15)14-11/h3-9H,2H2,1H3,(H,14,15,16);2-6H,1H3,(H,13,14)
InChIKeyWLBGOSDAENZUCE-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.93
Rot. Bonds6

About 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde

2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde (PubChem CID 137354175) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde
PubChem CID137354175
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde
SMILESCCc1ccc(Nc2ncc(C=O)cn2)cc1.Cc1cc(-c2ncc(C=O)[nH]2)ccc1F
InChIInChI=1S/C13H13N3O.C11H9FN2O/c1-2-10-3-5-12(6-4-10)16-13-14-7-11(9-17)8-15-13;1-7-4-8(2-3-10(7)12)11-13-5-9(6-15)14-11/h3-9H,2H2,1H3,(H,14,15,16);2-6H,1H3,(H,13,14)
InChIKeyWLBGOSDAENZUCE-UHFFFAOYSA-N
XLogP4.93
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde (CID 137354175) is 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde is CCc1ccc(Nc2ncc(C=O)cn2)cc1.Cc1cc(-c2ncc(C=O)[nH]2)ccc1F.
What is the InChIKey of 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde?
The InChIKey is WLBGOSDAENZUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.C11H9FN2O/c1-2-10-3-5-12(6-4-10)16-13-14-7-11(9-17)8-15-13;1-7-4-8(2-3-10(7)12)11-13-5-9(6-15)14-11/h3-9H,2H2,1H3,(H,14,15,16);2-6H,1H3,(H,13,14).
What are the key properties of 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde?
2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde has a molecular weight of 431.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylanilino)pyrimidine-5-carbaldehyde;2-(4-fluoro-3-methylphenyl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 137354175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).