An official website of the United States government

3-Chlorobenzoate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine

PubChem CID
139195456
Structure
3-Chlorobenzoate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine_small.png
3-Chlorobenzoate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine__Crystal_Structure.png
Molecular Formula
Molecular Weight
446.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Chlorobenzoate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Baskar Raj, S.; Muthiah, P. T.; Rychlewska, U.; Warzajtis, B.. Pseudo-polymorphism and crystal engineering: hydrogen-bonded supramolecular networks in trimethoprim m-chlorobenzoate and trimethoprim m-chlorobenzoate dihydrate. CrystEngComm 2003;5(9):48-. DOI: 10.1039/b211312k
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
6.545 Å
b
28.280 Å
c
11.633 Å
α
90.000 °
β
103.37 °
γ
90.000 °
Z
4
Z'
1
Residual factor
0.1062
Component
1 x COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC (2,4-Diamino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-1-ium)
Component
1 x Clc1cccc(c1)C(=O)[O-] (3-Chlorobenzoate)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chlorobenzoate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H18N4O3.C7H5ClO2/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;8-6-3-1-2-5(4-6)7(9)10/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1-4H,(H,9,10)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WBNWYSKZNFURIT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC1=CC(=CC(=C1OC)OC)CC2=C[NH+]=C(N=C2N)N.C1=CC(=CC(=C1)Cl)C(=O)[O-]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C21H23ClN4O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
446.1356975 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
446.1356975 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
147Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
437
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
CONTENTS