3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline

C14H12FN3O — CID 171478704

IUPAC3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline
SMILESC#CCNc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C14H12FN3O/c1-3-7-16-12-6-4-5-11(13(12)19-2)14-17-8-10(15)9-18-14/h1,4-6,8-9,16H,7H2,2H3
InChIKeyZGWKHTGGLHPMHS-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.34
Rot. Bonds4

About 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline

3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline (PubChem CID 171478704) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline.

Molecular Properties

Compound Name3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline
PubChem CID171478704
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline
SMILESC#CCNc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C14H12FN3O/c1-3-7-16-12-6-4-5-11(13(12)19-2)14-17-8-10(15)9-18-14/h1,4-6,8-9,16H,7H2,2H3
InChIKeyZGWKHTGGLHPMHS-UHFFFAOYSA-N
XLogP2.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline?
The IUPAC name of 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline (CID 171478704) is 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline.
What is the SMILES notation for 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline?
The canonical SMILES for 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline is C#CCNc1cccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline?
The InChIKey is ZGWKHTGGLHPMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-3-7-16-12-6-4-5-11(13(12)19-2)14-17-8-10(15)9-18-14/h1,4-6,8-9,16H,7H2,2H3.
What are the key properties of 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline?
3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline has a molecular weight of 257.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyrimidin-2-yl)-2-methoxy-N-prop-2-ynylaniline is sourced from PubChem (CID 171478704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).