(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine

C19H23ClN4O — CID 58922972

IUPAC(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine
SMILESCCO/N=C(\C)c1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C19H23ClN4O/c1-3-25-23-14(2)18-21-17(20)16(13-15-9-5-4-6-10-15)19(22-18)24-11-7-8-12-24/h4-6,9-10H,3,7-8,11-13H2,1-2H3/b23-14+
InChIKeyCBYXHNIPPLXSMR-OEAKJJBVSA-N
MW358.87 g/mol
LogP4.08
Rot. Bonds6

About (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine

(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine (PubChem CID 58922972) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine.

Molecular Properties

Compound Name(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine
PubChem CID58922972
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine
SMILESCCO/N=C(\C)c1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C19H23ClN4O/c1-3-25-23-14(2)18-21-17(20)16(13-15-9-5-4-6-10-15)19(22-18)24-11-7-8-12-24/h4-6,9-10H,3,7-8,11-13H2,1-2H3/b23-14+
InChIKeyCBYXHNIPPLXSMR-OEAKJJBVSA-N
XLogP4.08
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine?
The IUPAC name of (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine (CID 58922972) is (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine.
What is the SMILES notation for (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine?
The canonical SMILES for (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine is CCO/N=C(\C)c1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.
What is the InChIKey of (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine?
The InChIKey is CBYXHNIPPLXSMR-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-3-25-23-14(2)18-21-17(20)16(13-15-9-5-4-6-10-15)19(22-18)24-11-7-8-12-24/h4-6,9-10H,3,7-8,11-13H2,1-2H3/b23-14+.
What are the key properties of (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine?
(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine has a molecular weight of 358.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine is sourced from PubChem (CID 58922972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).