ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H25N5O5 — CID 135739852

IUPACethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H25N5O5/c1-6-33-22(29)18-13(2)25-23-26-21(14-8-7-9-24-12-14)27-28(23)19(18)15-10-16(30-3)20(32-5)17(11-15)31-4/h7-12,19H,6H2,1-5H3,(H,25,26,27)
InChIKeyTVEXPJPHEPMTFZ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.22
Rot. Bonds7

About ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135739852) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135739852
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Nameethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H25N5O5/c1-6-33-22(29)18-13(2)25-23-26-21(14-8-7-9-24-12-14)27-28(23)19(18)15-10-16(30-3)20(32-5)17(11-15)31-4/h7-12,19H,6H2,1-5H3,(H,25,26,27)
InChIKeyTVEXPJPHEPMTFZ-UHFFFAOYSA-N
XLogP3.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135610371
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 2-(4-fluorophenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135718850
ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845957
2-(4-ethoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584289
7-(4-ethoxyphenyl)-5-methyl-N-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135553779
(7S)-5-methyl-7-phenyl-N-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761746
(7R)-2-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711303
ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135843279
N-(2-methoxyphenyl)-5-methyl-7-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135721920
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
ethyl 2-(3,4-dimethoxyphenyl)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135720956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135739852) is ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is TVEXPJPHEPMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-6-33-22(29)18-13(2)25-23-26-21(14-8-7-9-24-12-14)27-28(23)19(18)15-10-16(30-3)20(32-5)17(11-15)31-4/h7-12,19H,6H2,1-5H3,(H,25,26,27).
What are the key properties of ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135739852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).