[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H36N4O4 — CID 137027671

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C26H36N4O4/c1-7-33-20-11-9-18(13-22(20)32-6)24-23(17(5)29-26-27-14-28-30(24)26)25(31)34-21-12-16(4)8-10-19(21)15(2)3/h9,11,13-16,19,21,24H,7-8,10,12H2,1-6H3,(H,27,28,29)/t16-,19-,21+,24+/m0/s1
InChIKeyAREQODNELRDVJA-VPSWZUQSSA-N
MW468.60 g/mol
LogP4.98
Rot. Bonds7

About [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137027671) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137027671
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C26H36N4O4/c1-7-33-20-11-9-18(13-22(20)32-6)24-23(17(5)29-26-27-14-28-30(24)26)25(31)34-21-12-16(4)8-10-19(21)15(2)3/h9,11,13-16,19,21,24H,7-8,10,12H2,1-6H3,(H,27,28,29)/t16-,19-,21+,24+/m0/s1
InChIKeyAREQODNELRDVJA-VPSWZUQSSA-N
XLogP4.98
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824284
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824292
1-[(7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732994
7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792769
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
methyl 7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5061563
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004
(5-methyl-2-propan-2-ylcyclohexyl) 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633589
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136892764
1-[7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5015945
propyl 7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825557
pentyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572412

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137027671) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)=C(C)Nc3ncnn32)cc1OC.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AREQODNELRDVJA-VPSWZUQSSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-7-33-20-11-9-18(13-22(20)32-6)24-23(17(5)29-26-27-14-28-30(24)26)25(31)34-21-12-16(4)8-10-19(21)15(2)3/h9,11,13-16,19,21,24H,7-8,10,12H2,1-6H3,(H,27,28,29)/t16-,19-,21+,24+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137027671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).