[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate

C18H16Cl2N6O2 — CID 18226008

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cc(Cl)cc(Cl)c2N)n1
InChIInChI=1S/C18H16Cl2N6O2/c1-9-4-2-3-5-13(9)23-18-25-14(24-17(22)26-18)8-28-16(27)11-6-10(19)7-12(20)15(11)21/h2-7H,8,21H2,1H3,(H3,22,23,24,25,26)
InChIKeyNDVDLJNMADVAIT-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.75
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate (PubChem CID 18226008) has the molecular formula C18H16Cl2N6O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
PubChem CID18226008
Molecular FormulaC18H16Cl2N6O2
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cc(Cl)cc(Cl)c2N)n1
InChIInChI=1S/C18H16Cl2N6O2/c1-9-4-2-3-5-13(9)23-18-25-14(24-17(22)26-18)8-28-16(27)11-6-10(19)7-12(20)15(11)21/h2-7H,8,21H2,1H3,(H3,22,23,24,25,26)
InChIKeyNDVDLJNMADVAIT-UHFFFAOYSA-N
XLogP3.75
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-ethoxypyridine-3-carboxylate
CID 2497842
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 7669489
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-1-ylacetate
CID 7889562
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 166379797
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate (CID 18226008) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cc(Cl)cc(Cl)c2N)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate?
The InChIKey is NDVDLJNMADVAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O2/c1-9-4-2-3-5-13(9)23-18-25-14(24-17(22)26-18)8-28-16(27)11-6-10(19)7-12(20)15(11)21/h2-7H,8,21H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate has a molecular weight of 419.27 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 18226008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).