ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H22N4O3 — CID 135837025

IUPACethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)n2nc(-c3ccccc3)nc2N[C@@]1(C)O
InChIInChI=1S/C21H22N4O3/c1-3-28-19(26)16-17(14-10-6-4-7-11-14)25-20(23-21(16,2)27)22-18(24-25)15-12-8-5-9-13-15/h4-13,16-17,27H,3H2,1-2H3,(H,22,23,24)/t16-,17+,21+/m1/s1
InChIKeyWEMRBBSUMDJKDY-WWMYMODYSA-N
MW378.43 g/mol
LogP2.85
Rot. Bonds4

About ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135837025) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135837025
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)n2nc(-c3ccccc3)nc2N[C@@]1(C)O
InChIInChI=1S/C21H22N4O3/c1-3-28-19(26)16-17(14-10-6-4-7-11-14)25-20(23-21(16,2)27)22-18(24-25)15-12-8-5-9-13-15/h4-13,16-17,27H,3H2,1-2H3,(H,22,23,24)/t16-,17+,21+/m1/s1
InChIKeyWEMRBBSUMDJKDY-WWMYMODYSA-N
XLogP2.85
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2095796
ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135721624
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
benzyl (7S)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135884910
methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4687166
benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135593059
(7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 1184041
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135837025) is ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)n2nc(-c3ccccc3)nc2N[C@@]1(C)O.
What is the InChIKey of ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WEMRBBSUMDJKDY-WWMYMODYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-28-19(26)16-17(14-10-6-4-7-11-14)25-20(23-21(16,2)27)22-18(24-25)15-12-8-5-9-13-15/h4-13,16-17,27H,3H2,1-2H3,(H,22,23,24)/t16-,17+,21+/m1/s1.
What are the key properties of ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135837025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).