[5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C16H18FN3O — CID 56709019

IUPAC[5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCC(C)c1cncnc1-c1cc(F)cc2c1OC(CN)C2
InChIInChI=1S/C16H18FN3O/c1-9(2)14-7-19-8-20-15(14)13-5-11(17)3-10-4-12(6-18)21-16(10)13/h3,5,7-9,12H,4,6,18H2,1-2H3
InChIKeySROAKGQNEZKOAI-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.67
Rot. Bonds3

About [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 56709019) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID56709019
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name[5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCC(C)c1cncnc1-c1cc(F)cc2c1OC(CN)C2
InChIInChI=1S/C16H18FN3O/c1-9(2)14-7-19-8-20-15(14)13-5-11(17)3-10-4-12(6-18)21-16(10)13/h3,5,7-9,12H,4,6,18H2,1-2H3
InChIKeySROAKGQNEZKOAI-UHFFFAOYSA-N
XLogP2.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 56709019) is [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is CC(C)c1cncnc1-c1cc(F)cc2c1OC(CN)C2.
What is the InChIKey of [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is SROAKGQNEZKOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-9(2)14-7-19-8-20-15(14)13-5-11(17)3-10-4-12(6-18)21-16(10)13/h3,5,7-9,12H,4,6,18H2,1-2H3.
What are the key properties of [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 287.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-(5-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 56709019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).