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

C17H20N4O3 — CID 2792555

IUPACpropan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)c1
InChIInChI=1S/C17H20N4O3/c1-10(2)24-16(22)14-11(3)20-17-18-9-19-21(17)15(14)12-6-5-7-13(8-12)23-4/h5-10,15H,1-4H3,(H,18,19,20)
InChIKeyBQKXUXIWOXPRBE-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.53
Rot. Bonds4

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

propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2792555) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2792555
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namepropan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)c1
InChIInChI=1S/C17H20N4O3/c1-10(2)24-16(22)14-11(3)20-17-18-9-19-21(17)15(14)12-6-5-7-13(8-12)23-4/h5-10,15H,1-4H3,(H,18,19,20)
InChIKeyBQKXUXIWOXPRBE-UHFFFAOYSA-N
XLogP2.53
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2792555) is propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)c1.
What is the InChIKey of propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BQKXUXIWOXPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10(2)24-16(22)14-11(3)20-17-18-9-19-21(17)15(14)12-6-5-7-13(8-12)23-4/h5-10,15H,1-4H3,(H,18,19,20).
What are the key properties of propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2792555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).