ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H24N4O5 — CID 3901239

IUPACethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H24N4O5/c1-5-32-22(28)17-18(14-9-7-6-8-10-14)26-23-24-13-25-27(23)19(17)15-11-12-16(29-2)21(31-4)20(15)30-3/h6-13,19H,5H2,1-4H3,(H,24,25,26)
InChIKeyXDDPXSHALMGOJN-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.29
Rot. Bonds7

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

ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3901239) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3901239
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Nameethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H24N4O5/c1-5-32-22(28)17-18(14-9-7-6-8-10-14)26-23-24-13-25-27(23)19(17)15-11-12-16(29-2)21(31-4)20(15)30-3/h6-13,19H,5H2,1-4H3,(H,24,25,26)
InChIKeyXDDPXSHALMGOJN-UHFFFAOYSA-N
XLogP3.29
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3901239) is ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XDDPXSHALMGOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-5-32-22(28)17-18(14-9-7-6-8-10-14)26-23-24-13-25-27(23)19(17)15-11-12-16(29-2)21(31-4)20(15)30-3/h6-13,19H,5H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3901239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).