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

C26H31N5O2 — CID 135676858

IUPACethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3cccc(C)c3)nn2C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C26H31N5O2/c1-6-30(7-2)21-14-12-19(13-15-21)23-22(25(32)33-8-3)18(5)27-26-28-24(29-31(23)26)20-11-9-10-17(4)16-20/h9-16,23H,6-8H2,1-5H3,(H,27,28,29)
InChIKeyMYNQGOOQASOTBX-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.95
Rot. Bonds7

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

ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135676858) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135676858
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nameethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3cccc(C)c3)nn2C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C26H31N5O2/c1-6-30(7-2)21-14-12-19(13-15-21)23-22(25(32)33-8-3)18(5)27-26-28-24(29-31(23)26)20-11-9-10-17(4)16-20/h9-16,23H,6-8H2,1-5H3,(H,27,28,29)
InChIKeyMYNQGOOQASOTBX-UHFFFAOYSA-N
XLogP4.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-(4-ethoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135618806
ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135843279
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1191546
ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135934117
ethyl 7-(4-ethylphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135779307
2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759401
ethyl 2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135856185
benzyl (7S)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135884910
benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135593059
ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135604423

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135676858) is ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3cccc(C)c3)nn2C1c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MYNQGOOQASOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-6-30(7-2)21-14-12-19(13-15-21)23-22(25(32)33-8-3)18(5)27-26-28-24(29-31(23)26)20-11-9-10-17(4)16-20/h9-16,23H,6-8H2,1-5H3,(H,27,28,29).
What are the key properties of ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135676858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).