2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H20F2N4O5 — CID 5037637

IUPAC2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1C(c2ccc(OC(F)F)cc2)n2ncnc2NC1(C)O
InChIInChI=1S/C17H20F2N4O5/c1-17(25)12(14(24)27-8-7-26-2)13(23-16(22-17)20-9-21-23)10-3-5-11(6-4-10)28-15(18)19/h3-6,9,12-13,15,25H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyWMACCGIAZDLLKR-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.41
Rot. Bonds7

About 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 5037637) has the molecular formula C17H20F2N4O5 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID5037637
Molecular FormulaC17H20F2N4O5
Molecular Weight398.37 g/mol
Exact Mass398.14
IUPAC Name2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1C(c2ccc(OC(F)F)cc2)n2ncnc2NC1(C)O
InChIInChI=1S/C17H20F2N4O5/c1-17(25)12(14(24)27-8-7-26-2)13(23-16(22-17)20-9-21-23)10-3-5-11(6-4-10)28-15(18)19/h3-6,9,12-13,15,25H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyWMACCGIAZDLLKR-UHFFFAOYSA-N
XLogP1.41
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 5037637) is 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1C(c2ccc(OC(F)F)cc2)n2ncnc2NC1(C)O.
What is the InChIKey of 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WMACCGIAZDLLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O5/c1-17(25)12(14(24)27-8-7-26-2)13(23-16(22-17)20-9-21-23)10-3-5-11(6-4-10)28-15(18)19/h3-6,9,12-13,15,25H,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5037637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).