[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone

C18H13N3O2 — CID 176900459

IUPAC[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone
SMILESNc1cc(C(=O)c2ccncc2)ccc1C(=O)c1ccncc1
InChIInChI=1S/C18H13N3O2/c19-16-11-14(17(22)12-3-7-20-8-4-12)1-2-15(16)18(23)13-5-9-21-10-6-13/h1-11H,19H2
InChIKeyOYCKPJFFRDGVDQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.52
Rot. Bonds4

About [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone

[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone (PubChem CID 176900459) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone
PubChem CID176900459
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone
SMILESNc1cc(C(=O)c2ccncc2)ccc1C(=O)c1ccncc1
InChIInChI=1S/C18H13N3O2/c19-16-11-14(17(22)12-3-7-20-8-4-12)1-2-15(16)18(23)13-5-9-21-10-6-13/h1-11H,19H2
InChIKeyOYCKPJFFRDGVDQ-UHFFFAOYSA-N
XLogP2.52
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.52
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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Related Compounds

(2-amino-4-methylphenyl)-pyridin-4-ylmethanone
CID 69388421
[2-amino-4-(difluoromethyl)phenyl]-pyridin-4-ylmethanone
CID 134627387
[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone
CID 134627485
[4-amino-3-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627616
2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide
CID 141115220
(4-aminophenyl)-(4-amino-3-pyridinyl)methanone
CID 116548721
[2-amino-5-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627389
2,3-dihydroxybutanedioic acid;dipyridin-4-ylmethanone
CID 162307766
4-(pyridine-4-carbonyl)benzenesulfonamide
CID 23274879
3-(pyridine-4-carbonyl)benzoic acid
CID 82115219
(4-fluoro-3-methylphenyl)-pyridin-4-ylmethanone
CID 62789749
[4-(difluoromethyl)-2-methylphenyl]-pyridin-4-ylmethanone
CID 118829696

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone?
The IUPAC name of [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone (CID 176900459) is [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone is Nc1cc(C(=O)c2ccncc2)ccc1C(=O)c1ccncc1.
What is the InChIKey of [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone?
The InChIKey is OYCKPJFFRDGVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-16-11-14(17(22)12-3-7-20-8-4-12)1-2-15(16)18(23)13-5-9-21-10-6-13/h1-11H,19H2.
What are the key properties of [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone?
[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone has a molecular weight of 303.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 176900459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).