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

C17H15ClN6O2 — CID 112952737

IUPACmethyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cnnc(NCc3ccncc3)n2)c1
InChIInChI=1S/C17H15ClN6O2/c1-26-16(25)12-2-3-13(18)14(8-12)22-15-10-21-24-17(23-15)20-9-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeyRNDFMARSUDKZGP-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.06
Rot. Bonds6

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

methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112952737) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112952737
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Namemethyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cnnc(NCc3ccncc3)n2)c1
InChIInChI=1S/C17H15ClN6O2/c1-26-16(25)12-2-3-13(18)14(8-12)22-15-10-21-24-17(23-15)20-9-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeyRNDFMARSUDKZGP-UHFFFAOYSA-N
XLogP3.06
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112947469
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962997
5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952712
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112952730
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
5-N-(2,4-dimethylphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952684
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112952737) is methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cnnc(NCc3ccncc3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is RNDFMARSUDKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-26-16(25)12-2-3-13(18)14(8-12)22-15-10-21-24-17(23-15)20-9-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H2,20,22,23,24).
What are the key properties of methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 370.80 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112952737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).