5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate

C19H17Cl3N4O2 — CID 139060860

IUPAC5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate
SMILESCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13ClN4.C7H4Cl2O2/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;8-4-1-2-5(7(10)11)6(9)3-4/h3-6H,2H2,1H3,(H4,14,15,16,17);1-3H,(H,10,11)
InChIKeyOPZIXEHBEOQHPC-UHFFFAOYSA-N
MW439.73 g/mol
LogP3.30
Rot. Bonds3

About 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate

5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate (PubChem CID 139060860) has the molecular formula C19H17Cl3N4O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate
PubChem CID139060860
Molecular FormulaC19H17Cl3N4O2
Molecular Weight439.73 g/mol
Exact Mass438.04
IUPAC Name5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate
SMILESCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13ClN4.C7H4Cl2O2/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;8-4-1-2-5(7(10)11)6(9)3-4/h3-6H,2H2,1H3,(H4,14,15,16,17);1-3H,(H,10,11)
InChIKeyOPZIXEHBEOQHPC-UHFFFAOYSA-N
XLogP3.30
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate?
The IUPAC name of 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate (CID 139060860) is 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate.
What is the SMILES notation for 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate?
The canonical SMILES for 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate is CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate?
The InChIKey is OPZIXEHBEOQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4.C7H4Cl2O2/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;8-4-1-2-5(7(10)11)6(9)3-4/h3-6H,2H2,1H3,(H4,14,15,16,17);1-3H,(H,10,11).
What are the key properties of 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate?
5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate has a molecular weight of 439.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine;2,4-dichlorobenzoate is sourced from PubChem (CID 139060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).