ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate

C17H23ClN7O2+ — CID 7220126

IUPACethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H22ClN7O2/c1-2-27-17(26)25-9-7-24(8-10-25)11-14-21-15(19)23-16(22-14)20-13-5-3-12(18)4-6-13/h3-6H,2,7-11H2,1H3,(H3,19,20,21,22,23)/p+1
InChIKeyVSPINSCPPDNJIJ-UHFFFAOYSA-O
MW392.87 g/mol
LogP0.71
Rot. Bonds5

About ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate

ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate (PubChem CID 7220126) has the molecular formula C17H23ClN7O2+ and a molecular weight of 392.87 g/mol. Its IUPAC name is ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate
PubChem CID7220126
Molecular FormulaC17H23ClN7O2+
Molecular Weight392.87 g/mol
Exact Mass392.16
IUPAC Nameethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H22ClN7O2/c1-2-27-17(26)25-9-7-24(8-10-25)11-14-21-15(19)23-16(22-14)20-13-5-3-12(18)4-6-13/h3-6H,2,7-11H2,1H3,(H3,19,20,21,22,23)/p+1
InChIKeyVSPINSCPPDNJIJ-UHFFFAOYSA-O
XLogP0.71
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 18226062
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526
6-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 5188113
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 2235088
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 24562698
4-amino-6-(4-chloroanilino)-1,3,5-triazine-2-carbohydrazide
CID 127030100
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate (CID 7220126) is ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is VSPINSCPPDNJIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22ClN7O2/c1-2-27-17(26)25-9-7-24(8-10-25)11-14-21-15(19)23-16(22-14)20-13-5-3-12(18)4-6-13/h3-6H,2,7-11H2,1H3,(H3,19,20,21,22,23)/p+1.
What are the key properties of ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 392.87 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7220126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).