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7-(4-Pyrimidin-2-yl-benzylamino)-heptanoic acid methyl ester

HCID 54533651
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)CCCCCCNCc1ccc(-c2ncccn2)cc1
InChIKey
YYHGSUNAZYBVIP-UHFFFAOYSA-N
Molecular formula
C19H25N3O2
Average molar mass
327.4 g/mol

Names & identifiers

Preferred name
7-(4-Pyrimidin-2-yl-benzylamino)-heptanoic acid methyl ester
IUPAC
methyl 7-[(4-pyrimidin-2-ylphenyl)methylamino]heptanoate

Names & synonyms

SCHEMBL5043236YYHGSUNAZYBVIP-UHFFFAOYSA-N7-(4-Pyrimidin-2-yl-benzylamino)-heptanoic acid methyl ester

Database identifiers

PubChem CID
54533651

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
64.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
11
Heavy atoms
24
Formal charge
0
Complexity
338

Related reactions

6 records
New reaction record
HRID 124536 reaction equation
HRID 124536As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 952160 reaction equation
HRID 952160As reactantValidation data from https://doi.org/10.1039/C8SC04228D
HRID 2117489 reaction equation
HRID 2117489As productuspto-grants-2008_10
HRID 2117490 reaction equation
HRID 2117490As reactantuspto-grants-2008_10
HRID 2300438 reaction equation
HRID 2300438As productuspto-grants-2002_12
HRID 2300439 reaction equation
HRID 2300439As reactantuspto-grants-2002_12

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes