1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine

C19H22N4O — CID 51086118

IUPAC1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
SMILESCC(NCc1cnc(N2CCCC2)nc1)c1cc2ccccc2o1
InChIInChI=1S/C19H22N4O/c1-14(18-10-16-6-2-3-7-17(16)24-18)20-11-15-12-21-19(22-13-15)23-8-4-5-9-23/h2-3,6-7,10,12-14,20H,4-5,8-9,11H2,1H3
InChIKeyNLLGEAHIIDVUCA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.67
Rot. Bonds5

About 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine

1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine (PubChem CID 51086118) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
PubChem CID51086118
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
SMILESCC(NCc1cnc(N2CCCC2)nc1)c1cc2ccccc2o1
InChIInChI=1S/C19H22N4O/c1-14(18-10-16-6-2-3-7-17(16)24-18)20-11-15-12-21-19(22-13-15)23-8-4-5-9-23/h2-3,6-7,10,12-14,20H,4-5,8-9,11H2,1H3
InChIKeyNLLGEAHIIDVUCA-UHFFFAOYSA-N
XLogP3.67
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine (CID 51086118) is 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine is CC(NCc1cnc(N2CCCC2)nc1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
The InChIKey is NLLGEAHIIDVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-14(18-10-16-6-2-3-7-17(16)24-18)20-11-15-12-21-19(22-13-15)23-8-4-5-9-23/h2-3,6-7,10,12-14,20H,4-5,8-9,11H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine?
1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine has a molecular weight of 322.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 51086118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).