ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H22N4O4 — CID 135515077

IUPACethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22N4O4/c1-6-26-17(23)15-10(2)19-18-20-11(3)21-22(18)16(15)12-7-8-13(24-4)14(9-12)25-5/h7-9,16H,6H2,1-5H3,(H,19,20,21)
InChIKeyLWYYAIZHIPPADL-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.46
Rot. Bonds5

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

ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135515077) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135515077
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22N4O4/c1-6-26-17(23)15-10(2)19-18-20-11(3)21-22(18)16(15)12-7-8-13(24-4)14(9-12)25-5/h7-9,16H,6H2,1-5H3,(H,19,20,21)
InChIKeyLWYYAIZHIPPADL-UHFFFAOYSA-N
XLogP2.46
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135515077) is ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LWYYAIZHIPPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-6-26-17(23)15-10(2)19-18-20-11(3)21-22(18)16(15)12-7-8-13(24-4)14(9-12)25-5/h7-9,16H,6H2,1-5H3,(H,19,20,21).
What are the key properties of ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135515077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).