5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide

C23H25N5O2 — CID 176581913

IUPAC5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
SMILESCCC(=O)c1ncc(-c2cccc(CC)c2)cc1C(=O)NCCNc1ccncn1
InChIInChI=1S/C23H25N5O2/c1-3-16-6-5-7-17(12-16)18-13-19(22(27-14-18)20(29)4-2)23(30)26-11-10-25-21-8-9-24-15-28-21/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,26,30)(H,24,25,28)
InChIKeyGQJJOWSYTRKWJU-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.54
Rot. Bonds9

About 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide

5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide (PubChem CID 176581913) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
PubChem CID176581913
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
SMILESCCC(=O)c1ncc(-c2cccc(CC)c2)cc1C(=O)NCCNc1ccncn1
InChIInChI=1S/C23H25N5O2/c1-3-16-6-5-7-17(12-16)18-13-19(22(27-14-18)20(29)4-2)23(30)26-11-10-25-21-8-9-24-15-28-21/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,26,30)(H,24,25,28)
InChIKeyGQJJOWSYTRKWJU-UHFFFAOYSA-N
XLogP3.54
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
CID 176580045
5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen
CID 176581245
1-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]ethanone
CID 176581839
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
ethane;methyl 5-(3-ethylphenyl)-3-methylpyridine-2-carboxylate;molecular hydrogen
CID 176579358
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
2-(pyrimidin-4-ylamino)ethylurea
CID 83113277
1-[3-chloro-5-(3-ethylphenyl)-2-pyridinyl]ethanone
CID 176578359
methyl 5-(3-ethylphenyl)-3-(propan-2-ylamino)pyridine-2-carboxylate
CID 177118718
acetaldehyde;ethane;5-(3-ethylphenyl)-3-(methylamino)pyridine-2-carboxylic acid
CID 176575953
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
N-[(4-ethylphenyl)methyl]pyrimidin-4-amine
CID 106900112

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide (CID 176581913) is 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide is CCC(=O)c1ncc(-c2cccc(CC)c2)cc1C(=O)NCCNc1ccncn1.
What is the InChIKey of 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is GQJJOWSYTRKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-16-6-5-7-17(12-16)18-13-19(22(27-14-18)20(29)4-2)23(30)26-11-10-25-21-8-9-24-15-28-21/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,26,30)(H,24,25,28).
What are the key properties of 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 176581913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).