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

C22H22N4O4 — CID 3160691

IUPACethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C22H22N4O4/c1-3-29-17-12-15(10-11-16(17)27)20-18(21(28)30-4-2)19(14-8-6-5-7-9-14)25-22-23-13-24-26(20)22/h5-13,20,27H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyRBTSIEDCAIBAAN-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3160691) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3160691
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Nameethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C22H22N4O4/c1-3-29-17-12-15(10-11-16(17)27)20-18(21(28)30-4-2)19(14-8-6-5-7-9-14)25-22-23-13-24-26(20)22/h5-13,20,27H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyRBTSIEDCAIBAAN-UHFFFAOYSA-N
XLogP3.37
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1258845
ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4284560
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
ethyl 7-[4-(diethylamino)phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4898838
ethyl (7R)-7-(2-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2018542
methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118266
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137066721
methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118230
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390
2-ethoxy-4-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136678633
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3160691) is ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)c(OCC)c1.
What is the InChIKey of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RBTSIEDCAIBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-29-17-12-15(10-11-16(17)27)20-18(21(28)30-4-2)19(14-8-6-5-7-9-14)25-22-23-13-24-26(20)22/h5-13,20,27H,3-4H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3160691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).