1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine

C17H21N3O — CID 99956270

IUPAC1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine
SMILESCCc1nccc(CN(C)C[C@@H]2Cc3ccccc3O2)n1
InChIInChI=1S/C17H21N3O/c1-3-17-18-9-8-14(19-17)11-20(2)12-15-10-13-6-4-5-7-16(13)21-15/h4-9,15H,3,10-12H2,1-2H3/t15-/m0/s1
InChIKeyUUAQGNBYYUUAET-HNNXBMFYSA-N
MW283.38 g/mol
LogP2.47
Rot. Bonds5

About 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine

1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine (PubChem CID 99956270) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine
PubChem CID99956270
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine
SMILESCCc1nccc(CN(C)C[C@@H]2Cc3ccccc3O2)n1
InChIInChI=1S/C17H21N3O/c1-3-17-18-9-8-14(19-17)11-20(2)12-15-10-13-6-4-5-7-16(13)21-15/h4-9,15H,3,10-12H2,1-2H3/t15-/m0/s1
InChIKeyUUAQGNBYYUUAET-HNNXBMFYSA-N
XLogP2.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine (CID 99956270) is 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine is CCc1nccc(CN(C)C[C@@H]2Cc3ccccc3O2)n1.
What is the InChIKey of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine?
The InChIKey is UUAQGNBYYUUAET-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-17-18-9-8-14(19-17)11-20(2)12-15-10-13-6-4-5-7-16(13)21-15/h4-9,15H,3,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine?
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine has a molecular weight of 283.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 99956270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).