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

C23H24N4O3 — CID 135843279

IUPACethyl 7-(3-methoxyphenyl)-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)nn2C1c1cccc(OC)c1
InChIInChI=1S/C23H24N4O3/c1-5-30-22(28)19-15(3)24-23-25-21(17-10-6-8-14(2)12-17)26-27(23)20(19)16-9-7-11-18(13-16)29-4/h6-13,20H,5H2,1-4H3,(H,24,25,26)
InChIKeyPQFBMGMDVABAFZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.11
Rot. Bonds5

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

ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135843279) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135843279
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Nameethyl 7-(3-methoxyphenyl)-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)nn2C1c1cccc(OC)c1
InChIInChI=1S/C23H24N4O3/c1-5-30-22(28)19-15(3)24-23-25-21(17-10-6-8-14(2)12-17)26-27(23)20(19)16-9-7-11-18(13-16)29-4/h6-13,20H,5H2,1-4H3,(H,24,25,26)
InChIKeyPQFBMGMDVABAFZ-UHFFFAOYSA-N
XLogP4.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.11
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-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135676858
ethyl 2-ethylsulfanyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695534
(7R)-7-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711329
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 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
7-(3-methoxyphenyl)-5-methyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135779410
2-(4-chlorophenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135698568
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 2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135856185
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
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135843279) is ethyl 7-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3-methoxyphenyl)-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)nn2C1c1cccc(OC)c1.
What is the InChIKey of ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PQFBMGMDVABAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-5-30-22(28)19-15(3)24-23-25-21(17-10-6-8-14(2)12-17)26-27(23)20(19)16-9-7-11-18(13-16)29-4/h6-13,20H,5H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135843279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).