ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

C21H25ClN4O5 — CID 46005948

IUPACethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)c(Cl)c3)c(=O)n(CC)c2=O)C1
InChIInChI=1S/C21H25ClN4O5/c1-4-25-19(28)17(18(27)24-10-6-7-14(12-24)20(29)31-5-2)23-26(21(25)30)15-9-8-13(3)16(22)11-15/h8-9,11,14H,4-7,10,12H2,1-3H3
InChIKeyFGHYCZMLMLOHHM-UHFFFAOYSA-N
MW448.91 g/mol
LogP1.79
Rot. Bonds5

About ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 46005948) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
PubChem CID46005948
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC Nameethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)c(Cl)c3)c(=O)n(CC)c2=O)C1
InChIInChI=1S/C21H25ClN4O5/c1-4-25-19(28)17(18(27)24-10-6-7-14(12-24)20(29)31-5-2)23-26(21(25)30)15-9-8-13(3)16(22)11-15/h8-9,11,14H,4-7,10,12H2,1-3H3
InChIKeyFGHYCZMLMLOHHM-UHFFFAOYSA-N
XLogP1.79
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 98415659
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732
ethyl (3R)-1-[2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93160190
ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159176
ethyl (3R)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159175
ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159657
ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158941
ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163
ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 172559986
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005201
ethyl 1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005587

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 46005948) is ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)c(Cl)c3)c(=O)n(CC)c2=O)C1.
What is the InChIKey of ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is FGHYCZMLMLOHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5/c1-4-25-19(28)17(18(27)24-10-6-7-14(12-24)20(29)31-5-2)23-26(21(25)30)15-9-8-13(3)16(22)11-15/h8-9,11,14H,4-7,10,12H2,1-3H3.
What are the key properties of ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46005948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).