(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine

C27H27N5O — CID 87765432

IUPAC(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
SMILESC/C(=N\OCCCc1cccc(-c2ccnc(Cc3ccccc3)n2)n1)c1cccc(C)n1
InChIInChI=1S/C27H27N5O/c1-20-9-6-14-24(29-20)21(2)32-33-18-8-13-23-12-7-15-25(30-23)26-16-17-28-27(31-26)19-22-10-4-3-5-11-22/h3-7,9-12,14-17H,8,13,18-19H2,1-2H3/b32-21+
InChIKeySUTCIRJZKPKJRZ-RUMWWMSVSA-N
MW437.55 g/mol
LogP5.21
Rot. Bonds9

About (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine

(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (PubChem CID 87765432) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.

Molecular Properties

Compound Name(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
PubChem CID87765432
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
SMILESC/C(=N\OCCCc1cccc(-c2ccnc(Cc3ccccc3)n2)n1)c1cccc(C)n1
InChIInChI=1S/C27H27N5O/c1-20-9-6-14-24(29-20)21(2)32-33-18-8-13-23-12-7-15-25(30-23)26-16-17-28-27(31-26)19-22-10-4-3-5-11-22/h3-7,9-12,14-17H,8,13,18-19H2,1-2H3/b32-21+
InChIKeySUTCIRJZKPKJRZ-RUMWWMSVSA-N
XLogP5.21
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The IUPAC name of (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (CID 87765432) is (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
What is the SMILES notation for (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The canonical SMILES for (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is C/C(=N\OCCCc1cccc(-c2ccnc(Cc3ccccc3)n2)n1)c1cccc(C)n1.
What is the InChIKey of (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The InChIKey is SUTCIRJZKPKJRZ-RUMWWMSVSA-N. The full InChI is InChI=1S/C27H27N5O/c1-20-9-6-14-24(29-20)21(2)32-33-18-8-13-23-12-7-15-25(30-23)26-16-17-28-27(31-26)19-22-10-4-3-5-11-22/h3-7,9-12,14-17H,8,13,18-19H2,1-2H3/b32-21+.
What are the key properties of (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
(E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine has a molecular weight of 437.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-(2-benzylpyrimidin-4-yl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is sourced from PubChem (CID 87765432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).