6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine

C16H15F2N3O — CID 22599680

IUPAC6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine
SMILESCC#CCOc1cc(N(CC)c2cccc(F)c2F)ncn1
InChIInChI=1S/C16H15F2N3O/c1-3-5-9-22-15-10-14(19-11-20-15)21(4-2)13-8-6-7-12(17)16(13)18/h6-8,10-11H,4,9H2,1-2H3
InChIKeyYIDOPTHABVIGJC-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.31
Rot. Bonds5

About 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine

6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine (PubChem CID 22599680) has the molecular formula C16H15F2N3O and a molecular weight of 303.31 g/mol. Its IUPAC name is 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine
PubChem CID22599680
Molecular FormulaC16H15F2N3O
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Name6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine
SMILESCC#CCOc1cc(N(CC)c2cccc(F)c2F)ncn1
InChIInChI=1S/C16H15F2N3O/c1-3-5-9-22-15-10-14(19-11-20-15)21(4-2)13-8-6-7-12(17)16(13)18/h6-8,10-11H,4,9H2,1-2H3
InChIKeyYIDOPTHABVIGJC-UHFFFAOYSA-N
XLogP3.31
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine?
The IUPAC name of 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine (CID 22599680) is 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine is CC#CCOc1cc(N(CC)c2cccc(F)c2F)ncn1.
What is the InChIKey of 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine?
The InChIKey is YIDOPTHABVIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O/c1-3-5-9-22-15-10-14(19-11-20-15)21(4-2)13-8-6-7-12(17)16(13)18/h6-8,10-11H,4,9H2,1-2H3.
What are the key properties of 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine?
6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine has a molecular weight of 303.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 22599680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).