4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline

C17H20FN5O — CID 141290842

IUPAC4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline
SMILESCN(C)CCN1C=Nc2nccc(Oc3ccc(N)cc3F)c2C1
InChIInChI=1S/C17H20FN5O/c1-22(2)7-8-23-10-13-15(5-6-20-17(13)21-11-23)24-16-4-3-12(19)9-14(16)18/h3-6,9,11H,7-8,10,19H2,1-2H3
InChIKeyAEKDRTBQWCBLEA-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.63
Rot. Bonds5

About 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline

4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline (PubChem CID 141290842) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline
PubChem CID141290842
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline
SMILESCN(C)CCN1C=Nc2nccc(Oc3ccc(N)cc3F)c2C1
InChIInChI=1S/C17H20FN5O/c1-22(2)7-8-23-10-13-15(5-6-20-17(13)21-11-23)24-16-4-3-12(19)9-14(16)18/h3-6,9,11H,7-8,10,19H2,1-2H3
InChIKeyAEKDRTBQWCBLEA-UHFFFAOYSA-N
XLogP2.63
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline?
The IUPAC name of 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline (CID 141290842) is 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline.
What is the SMILES notation for 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline?
The canonical SMILES for 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline is CN(C)CCN1C=Nc2nccc(Oc3ccc(N)cc3F)c2C1.
What is the InChIKey of 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline?
The InChIKey is AEKDRTBQWCBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-22(2)7-8-23-10-13-15(5-6-20-17(13)21-11-23)24-16-4-3-12(19)9-14(16)18/h3-6,9,11H,7-8,10,19H2,1-2H3.
What are the key properties of 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline?
4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline has a molecular weight of 329.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(dimethylamino)ethyl]-4H-pyrido[2,3-d]pyrimidin-5-yl]oxy]-3-fluoroaniline is sourced from PubChem (CID 141290842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).