ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate

C18H22N4O3 — CID 6404624

IUPACethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)nc1N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H22N4O3/c1-4-24-18(23)15-17(22-10-12(2)25-13(3)11-22)19-16(21-20-15)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyLWGOIJSRFMMDQC-STQMWFEESA-N
MW342.40 g/mol
LogP2.33
Rot. Bonds4

About ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate

ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate (PubChem CID 6404624) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate
PubChem CID6404624
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)nc1N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H22N4O3/c1-4-24-18(23)15-17(22-10-12(2)25-13(3)11-22)19-16(21-20-15)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyLWGOIJSRFMMDQC-STQMWFEESA-N
XLogP2.33
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate with MolForge

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Related Compounds

4-(3,6-diphenyl-1,2,4-triazin-5-yl)-2,6-dimethylmorpholine
CID 6415168
ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
ethyl 5-(methylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 6404626
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 7271579
1-[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 42786844
ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 20851112
ethyl 2-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4550358
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-ethyl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7499135
ethyl 2-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4307057
ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 534110
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate (CID 6404624) is ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccccc2)nc1N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate?
The InChIKey is LWGOIJSRFMMDQC-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-24-18(23)15-17(22-10-12(2)25-13(3)11-22)19-16(21-20-15)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate?
ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 6404624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).