(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone

C21H20N2O3 — CID 89276944

IUPAC(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccncc3)ccc2N)cc(C)c1OC
InChIInChI=1S/C21H20N2O3/c1-13-10-16(12-19(25-2)21(13)26-3)20(24)17-11-15(4-5-18(17)22)14-6-8-23-9-7-14/h4-12H,22H2,1-3H3
InChIKeyWDQHZNRVPVHQAJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.89
Rot. Bonds5

About (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone

(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone (PubChem CID 89276944) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone
PubChem CID89276944
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccncc3)ccc2N)cc(C)c1OC
InChIInChI=1S/C21H20N2O3/c1-13-10-16(12-19(25-2)21(13)26-3)20(24)17-11-15(4-5-18(17)22)14-6-8-23-9-7-14/h4-12H,22H2,1-3H3
InChIKeyWDQHZNRVPVHQAJ-UHFFFAOYSA-N
XLogP3.89
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone?
The IUPAC name of (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone (CID 89276944) is (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone.
What is the SMILES notation for (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone?
The canonical SMILES for (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone is COc1cc(C(=O)c2cc(-c3ccncc3)ccc2N)cc(C)c1OC.
What is the InChIKey of (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone?
The InChIKey is WDQHZNRVPVHQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-10-16(12-19(25-2)21(13)26-3)20(24)17-11-15(4-5-18(17)22)14-6-8-23-9-7-14/h4-12H,22H2,1-3H3.
What are the key properties of (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone?
(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone has a molecular weight of 348.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone is sourced from PubChem (CID 89276944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).