4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid

C21H19Cl2N5O4 — CID 174852404

IUPAC4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(NCCNc2cc(-c3cccc(Cl)c3Cl)nc(N)n2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C21H19Cl2N5O4/c1-10-7-15(13(20(31)32)8-12(10)19(29)30)25-5-6-26-17-9-16(27-21(24)28-17)11-3-2-4-14(22)18(11)23/h2-4,7-9,25H,5-6H2,1H3,(H,29,30)(H,31,32)(H3,24,26,27,28)
InChIKeyLAHKXCISOXQJGI-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.26
Rot. Bonds8

About 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid

4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174852404) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid
PubChem CID174852404
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Name4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(NCCNc2cc(-c3cccc(Cl)c3Cl)nc(N)n2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C21H19Cl2N5O4/c1-10-7-15(13(20(31)32)8-12(10)19(29)30)25-5-6-26-17-9-16(27-21(24)28-17)11-3-2-4-14(22)18(11)23/h2-4,7-9,25H,5-6H2,1H3,(H,29,30)(H,31,32)(H3,24,26,27,28)
InChIKeyLAHKXCISOXQJGI-UHFFFAOYSA-N
XLogP4.26
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one
CID 158825706
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
4-(2,3-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 39796773
2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 118559418
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 174851715
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
CID 118559395
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine;hydrochloride
CID 91826507
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 118568224

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid (CID 174852404) is 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid is Cc1cc(NCCNc2cc(-c3cccc(Cl)c3Cl)nc(N)n2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is LAHKXCISOXQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-10-7-15(13(20(31)32)8-12(10)19(29)30)25-5-6-26-17-9-16(27-21(24)28-17)11-3-2-4-14(22)18(11)23/h2-4,7-9,25H,5-6H2,1H3,(H,29,30)(H,31,32)(H3,24,26,27,28).
What are the key properties of 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid?
4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 476.32 g/mol, XLogP of 4.26, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174852404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).