ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

C19H26N6O3 — CID 112956979

IUPACethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nncc(Nc3cc(C)ccc3OC)n2)CC1
InChIInChI=1S/C19H26N6O3/c1-4-28-19(26)25-9-7-14(8-10-25)21-18-23-17(12-20-24-18)22-15-11-13(2)5-6-16(15)27-3/h5-6,11-12,14H,4,7-10H2,1-3H3,(H2,21,22,23,24)
InChIKeyDEBXOQUASAMMDB-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.97
Rot. Bonds6

About ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 112956979) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID112956979
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Nameethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nncc(Nc3cc(C)ccc3OC)n2)CC1
InChIInChI=1S/C19H26N6O3/c1-4-28-19(26)25-9-7-14(8-10-25)21-18-23-17(12-20-24-18)22-15-11-13(2)5-6-16(15)27-3/h5-6,11-12,14H,4,7-10H2,1-3H3,(H2,21,22,23,24)
InChIKeyDEBXOQUASAMMDB-UHFFFAOYSA-N
XLogP2.97
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956941
ethyl 4-(2-methoxy-5-methylanilino)piperidine-1-carboxylate
CID 43761080
ethyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112939342
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112943340
5-N-cyclopentyl-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941550
3-N-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419
5-N-(5-chloro-2-methoxyphenyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939408
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749
3-N-cyclohexyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942500
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 112956979) is ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nncc(Nc3cc(C)ccc3OC)n2)CC1.
What is the InChIKey of ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is DEBXOQUASAMMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-4-28-19(26)25-9-7-14(8-10-25)21-18-23-17(12-20-24-18)22-15-11-13(2)5-6-16(15)27-3/h5-6,11-12,14H,4,7-10H2,1-3H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112956979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).