methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate

C19H18ClN5O2 — CID 112962997

IUPACmethyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nncc(Nc3ccc(C)cc3C)n2)c1
InChIInChI=1S/C19H18ClN5O2/c1-11-4-7-15(12(2)8-11)22-17-10-21-25-19(24-17)23-16-9-13(18(26)27-3)5-6-14(16)20/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyKXHFPBDDDPZQHK-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.42
Rot. Bonds5

About methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate

methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112962997) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112962997
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Namemethyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nncc(Nc3ccc(C)cc3C)n2)c1
InChIInChI=1S/C19H18ClN5O2/c1-11-4-7-15(12(2)8-11)22-17-10-21-25-19(24-17)23-16-9-13(18(26)27-3)5-6-14(16)20/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyKXHFPBDDDPZQHK-UHFFFAOYSA-N
XLogP4.42
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952737
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112947469
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
5-N-(2,4-dimethylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962950
methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112946081
5-N-(2,3-dimethylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963040

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112962997) is methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nncc(Nc3ccc(C)cc3C)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is KXHFPBDDDPZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-11-4-7-15(12(2)8-11)22-17-10-21-25-19(24-17)23-16-9-13(18(26)27-3)5-6-14(16)20/h4-10H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 383.84 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112962997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).