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

C16H16F2N4O3 — CID 4113184

IUPACethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H16F2N4O3/c1-3-24-14(23)12-9(2)21-16-19-8-20-22(16)13(12)10-4-6-11(7-5-10)25-15(17)18/h4-8,13,15H,3H2,1-2H3,(H,19,20,21)
InChIKeyFMJUXPHCHBJQMO-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4113184) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4113184
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Nameethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H16F2N4O3/c1-3-24-14(23)12-9(2)21-16-19-8-20-22(16)13(12)10-4-6-11(7-5-10)25-15(17)18/h4-8,13,15H,3H2,1-2H3,(H,19,20,21)
InChIKeyFMJUXPHCHBJQMO-UHFFFAOYSA-N
XLogP2.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4113184) is ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FMJUXPHCHBJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3/c1-3-24-14(23)12-9(2)21-16-19-8-20-22(16)13(12)10-4-6-11(7-5-10)25-15(17)18/h4-8,13,15H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4113184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).