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

C17H18N4O3 — CID 135707496

IUPACethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)COC2
InChIInChI=1S/C17H18N4O3/c1-3-24-16(22)14-10(2)20-17-18-9-19-21(17)15(14)11-4-5-12-7-23-8-13(12)6-11/h4-6,9,15H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKeyKAXDVIUSOCHNIH-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.16
Rot. Bonds3

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

ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135707496) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135707496
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)COC2
InChIInChI=1S/C17H18N4O3/c1-3-24-16(22)14-10(2)20-17-18-9-19-21(17)15(14)11-4-5-12-7-23-8-13(12)6-11/h4-6,9,15H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKeyKAXDVIUSOCHNIH-UHFFFAOYSA-N
XLogP2.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725503
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
ethyl (7R)-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725483
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
methyl 7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5061563
2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659801
2-methoxyethyl (7S)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136829609
2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659808
ethyl (7R)-7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194656

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135707496) is ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)COC2.
What is the InChIKey of ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KAXDVIUSOCHNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-24-16(22)14-10(2)20-17-18-9-19-21(17)15(14)11-4-5-12-7-23-8-13(12)6-11/h4-6,9,15H,3,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135707496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).