4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine

C17H11FN4O — CID 11631521

IUPAC4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine
SMILESNc1nccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)n1
InChIInChI=1S/C17H11FN4O/c18-13-8-12(3-4-14-5-7-21-17(19)22-14)9-16(10-13)23-15-2-1-6-20-11-15/h1-2,5-11H,(H2,19,21,22)
InChIKeyUEKIHRVYBAENNW-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.79
Rot. Bonds2

About 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine

4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine (PubChem CID 11631521) has the molecular formula C17H11FN4O and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine
PubChem CID11631521
Molecular FormulaC17H11FN4O
Molecular Weight306.30 g/mol
Exact Mass306.09
IUPAC Name4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine
SMILESNc1nccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)n1
InChIInChI=1S/C17H11FN4O/c18-13-8-12(3-4-14-5-7-21-17(19)22-14)9-16(10-13)23-15-2-1-6-20-11-15/h1-2,5-11H,(H2,19,21,22)
InChIKeyUEKIHRVYBAENNW-UHFFFAOYSA-N
XLogP2.79
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine (CID 11631521) is 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine is Nc1nccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)n1.
What is the InChIKey of 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine?
The InChIKey is UEKIHRVYBAENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O/c18-13-8-12(3-4-14-5-7-21-17(19)22-14)9-16(10-13)23-15-2-1-6-20-11-15/h1-2,5-11H,(H2,19,21,22).
What are the key properties of 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine?
4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine has a molecular weight of 306.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 11631521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).