3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide

C20H19FN4O2 — CID 90435317

IUPAC3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide
SMILESCONC(=O)c1cccc(CCc2cnc(Nc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C20H19FN4O2/c1-27-25-19(26)16-4-2-3-14(11-16)5-6-15-12-22-20(23-13-15)24-18-9-7-17(21)8-10-18/h2-4,7-13H,5-6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyMSDVTHHORGZJIY-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.44
Rot. Bonds7

About 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide

3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide (PubChem CID 90435317) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide.

Molecular Properties

Compound Name3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide
PubChem CID90435317
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide
SMILESCONC(=O)c1cccc(CCc2cnc(Nc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C20H19FN4O2/c1-27-25-19(26)16-4-2-3-14(11-16)5-6-15-12-22-20(23-13-15)24-18-9-7-17(21)8-10-18/h2-4,7-13H,5-6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyMSDVTHHORGZJIY-UHFFFAOYSA-N
XLogP3.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-3-(pyrimidin-2-ylamino)benzamide
CID 38013437
N,3-dimethoxy-5-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethyl]benzamide
CID 86304983
N-[2-(3-chlorophenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109264772
2-(4-fluoroanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109268538
3-(hydroxymethyl)-N-methoxybenzamide
CID 130675925
N-(4-fluorophenyl)-3-propylbenzamide
CID 67124945
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109260089
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
CID 86304475
N-[2-(3-methoxyphenyl)ethyl]-2-(4-methylanilino)pyrimidine-5-carboxamide
CID 109260339
2-(4-fluoroanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109257829

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide?
The IUPAC name of 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide (CID 90435317) is 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide.
What is the SMILES notation for 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide?
The canonical SMILES for 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide is CONC(=O)c1cccc(CCc2cnc(Nc3ccc(F)cc3)nc2)c1.
What is the InChIKey of 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide?
The InChIKey is MSDVTHHORGZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-27-25-19(26)16-4-2-3-14(11-16)5-6-15-12-22-20(23-13-15)24-18-9-7-17(21)8-10-18/h2-4,7-13H,5-6H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide?
3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide has a molecular weight of 366.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide is sourced from PubChem (CID 90435317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).