cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H26N4O3 — CID 1412912

IUPACcyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2ncnn21
InChIInChI=1S/C21H26N4O3/c1-3-27-17-12-8-7-11-16(17)19-18(14(2)24-21-22-13-23-25(19)21)20(26)28-15-9-5-4-6-10-15/h7-8,11-13,15,19H,3-6,9-10H2,1-2H3,(H,22,23,24)/t19-/m0/s1
InChIKeyDFGAZJMRBOJWII-IBGZPJMESA-N
MW382.46 g/mol
LogP3.84
Rot. Bonds5

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

cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1412912) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1412912
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namecyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2ncnn21
InChIInChI=1S/C21H26N4O3/c1-3-27-17-12-8-7-11-16(17)19-18(14(2)24-21-22-13-23-25(19)21)20(26)28-15-9-5-4-6-10-15/h7-8,11-13,15,19H,3-6,9-10H2,1-2H3,(H,22,23,24)/t19-/m0/s1
InChIKeyDFGAZJMRBOJWII-IBGZPJMESA-N
XLogP3.84
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-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

cyclohexyl 7-(5-bromo-2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791997
cyclohexyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791898
2-ethylsulfanylethyl 7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477314
cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4077915
cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824269
cyclohexyl 7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791833
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004
cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413050
cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791854
cyclopentyl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659746
(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696476
ethyl 7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825978

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1412912) is cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)Nc2ncnn21.
What is the InChIKey of cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DFGAZJMRBOJWII-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-27-17-12-8-7-11-16(17)19-18(14(2)24-21-22-13-23-25(19)21)20(26)28-15-9-5-4-6-10-15/h7-8,11-13,15,19H,3-6,9-10H2,1-2H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1412912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).