ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C13H14F3N3O4 — CID 3147788

IUPACethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2cccnc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O4/c1-2-23-10(20)8-9(7-4-3-5-17-6-7)18-11(21)19-12(8,22)13(14,15)16/h3-6,8-9,22H,2H2,1H3,(H2,18,19,21)
InChIKeyLIEXVSOPOBGKBP-UHFFFAOYSA-N
MW333.27 g/mol
LogP0.87
Rot. Bonds3

About ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 3147788) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID3147788
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Nameethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2cccnc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O4/c1-2-23-10(20)8-9(7-4-3-5-17-6-7)18-11(21)19-12(8,22)13(14,15)16/h3-6,8-9,22H,2H2,1H3,(H2,18,19,21)
InChIKeyLIEXVSOPOBGKBP-UHFFFAOYSA-N
XLogP0.87
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 3147788) is ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2cccnc2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is LIEXVSOPOBGKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-2-23-10(20)8-9(7-4-3-5-17-6-7)18-11(21)19-12(8,22)13(14,15)16/h3-6,8-9,22H,2H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 333.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-6-pyridin-3-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 3147788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).