methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate

C19H21N5O2 — CID 162521898

IUPACmethyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)nc3ncnn3c2N2CCCC2)cc1
InChIInChI=1S/C19H21N5O2/c1-13-16(11-14-5-7-15(8-6-14)18(25)26-2)17(23-9-3-4-10-23)24-19(22-13)20-12-21-24/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyGBDQJVIPWPAQHU-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.41
Rot. Bonds4

About methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate

methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate (PubChem CID 162521898) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate
PubChem CID162521898
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Namemethyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)nc3ncnn3c2N2CCCC2)cc1
InChIInChI=1S/C19H21N5O2/c1-13-16(11-14-5-7-15(8-6-14)18(25)26-2)17(23-9-3-4-10-23)24-19(22-13)20-12-21-24/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyGBDQJVIPWPAQHU-UHFFFAOYSA-N
XLogP2.41
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate (CID 162521898) is methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate is COC(=O)c1ccc(Cc2c(C)nc3ncnn3c2N2CCCC2)cc1.
What is the InChIKey of methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate?
The InChIKey is GBDQJVIPWPAQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-16(11-14-5-7-15(8-6-14)18(25)26-2)17(23-9-3-4-10-23)24-19(22-13)20-12-21-24/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate?
methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate has a molecular weight of 351.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate is sourced from PubChem (CID 162521898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).