ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate

C18H22Cl2N6O2 — CID 17079165

IUPACethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C18H22Cl2N6O2/c1-2-28-16(27)11-4-3-7-26(9-11)10-15-23-17(21)25-18(24-15)22-12-5-6-13(19)14(20)8-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H3,21,22,23,24,25)
InChIKeyAUSJDFQOIYOXAD-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.28
Rot. Bonds6

About ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 17079165) has the molecular formula C18H22Cl2N6O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate
PubChem CID17079165
Molecular FormulaC18H22Cl2N6O2
Molecular Weight425.32 g/mol
Exact Mass424.12
IUPAC Nameethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C18H22Cl2N6O2/c1-2-28-16(27)11-4-3-7-26(9-11)10-15-23-17(21)25-18(24-15)22-12-5-6-13(19)14(20)8-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H3,21,22,23,24,25)
InChIKeyAUSJDFQOIYOXAD-UHFFFAOYSA-N
XLogP3.28
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984916
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 113330922
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 61357063
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
ethyl 1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-3-carboxylate
CID 16807449

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate (CID 17079165) is ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)c(Cl)c3)n2)C1.
What is the InChIKey of ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is AUSJDFQOIYOXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O2/c1-2-28-16(27)11-4-3-7-26(9-11)10-15-23-17(21)25-18(24-15)22-12-5-6-13(19)14(20)8-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H3,21,22,23,24,25).
What are the key properties of ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 425.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 17079165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).