ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H20F2N4O4 — CID 4165151

IUPACethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C18H20F2N4O4/c1-4-26-13-8-11(6-7-12(13)28-17(19)20)15-14(16(25)27-5-2)10(3)23-18-21-9-22-24(15)18/h6-9,15,17H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyCBTFTOYKVURLOF-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.13
Rot. Bonds7

About ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4165151) has the molecular formula C18H20F2N4O4 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4165151
Molecular FormulaC18H20F2N4O4
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Nameethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C18H20F2N4O4/c1-4-26-13-8-11(6-7-12(13)28-17(19)20)15-14(16(25)27-5-2)10(3)23-18-21-9-22-24(15)18/h6-9,15,17H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyCBTFTOYKVURLOF-UHFFFAOYSA-N
XLogP3.13
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4165151) is ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-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)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-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)c(OCC)c1.
What is the InChIKey of ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CBTFTOYKVURLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4/c1-4-26-13-8-11(6-7-12(13)28-17(19)20)15-14(16(25)27-5-2)10(3)23-18-21-9-22-24(15)18/h6-9,15,17H,4-5H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4165151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).