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

C22H22N4O3 — CID 1192274

IUPACmethyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C22H22N4O3/c1-4-29-17-13-9-8-12-16(17)19-18(21(27)28-3)14(2)23-22-24-20(25-26(19)22)15-10-6-5-7-11-15/h5-13,19H,4H2,1-3H3,(H,23,24,25)/t19-/m1/s1
InChIKeyZHRVGGIJJKENJX-LJQANCHMSA-N
MW390.44 g/mol
LogP3.81
Rot. Bonds5

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

methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1192274) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1192274
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C22H22N4O3/c1-4-29-17-13-9-8-12-16(17)19-18(21(27)28-3)14(2)23-22-24-20(25-26(19)22)15-10-6-5-7-11-15/h5-13,19H,4H2,1-3H3,(H,23,24,25)/t19-/m1/s1
InChIKeyZHRVGGIJJKENJX-LJQANCHMSA-N
XLogP3.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695593
2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135698606
(7S)-2-(3,4-dimethoxyphenyl)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136803106
7-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739966
7-(2-ethoxyphenyl)-5-methyl-N,2-dipyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723352
(7S)-7-(2-ethoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877511
7-(2-ethoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135685856
methyl 7-(2,4-dichlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5201525
7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135670460
2-(4-ethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709951
methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695598
7-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709926

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1192274) is methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)Nc2nc(-c3ccccc3)nn21.
What is the InChIKey of methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZHRVGGIJJKENJX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-17-13-9-8-12-16(17)19-18(21(27)28-3)14(2)23-22-24-20(25-26(19)22)15-10-6-5-7-11-15/h5-13,19H,4H2,1-3H3,(H,23,24,25)/t19-/m1/s1.
What are the key properties of methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(2-ethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1192274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).