3-Chlorobenzoate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine
PubChem CID
139195456
Structure
Molecular Formula
Molecular Weight
446.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2019-10-03
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since mixture or salt
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
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)
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)
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)
WBNWYSKZNFURIT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C21H23ClN4O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
- PubChem
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