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

C20H28N6O2 — CID 112956888

IUPACethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cnnc(Nc3ccc(C(C)C)cc3)n2)CC1
InChIInChI=1S/C20H28N6O2/c1-4-28-20(27)26-11-9-17(10-12-26)22-18-13-21-25-19(24-18)23-16-7-5-15(6-8-16)14(2)3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H2,22,23,24,25)
InChIKeyMNKZBHXUDKYWCS-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.77
Rot. Bonds6

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

ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 112956888) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
PubChem CID112956888
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nameethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cnnc(Nc3ccc(C(C)C)cc3)n2)CC1
InChIInChI=1S/C20H28N6O2/c1-4-28-20(27)26-11-9-17(10-12-26)22-18-13-21-25-19(24-18)23-16-7-5-15(6-8-16)14(2)3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H2,22,23,24,25)
InChIKeyMNKZBHXUDKYWCS-UHFFFAOYSA-N
XLogP3.77
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112952020
ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956941
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261894
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112943340
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298
ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956979
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate (CID 112956888) is ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cnnc(Nc3ccc(C(C)C)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is MNKZBHXUDKYWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-4-28-20(27)26-11-9-17(10-12-26)22-18-13-21-25-19(24-18)23-16-7-5-15(6-8-16)14(2)3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112956888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).