methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C18H21N5O4 — CID 4234254

IUPACmethyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOc1ccccc1CNc1nc2nc(C)c(CC(=O)OC)c(=O)n2[nH]1
InChIInChI=1S/C18H21N5O4/c1-4-27-14-8-6-5-7-12(14)10-19-17-21-18-20-11(2)13(9-15(24)26-3)16(25)23(18)22-17/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21,22)
InChIKeyBUTZEECRFNIYMW-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.45
Rot. Bonds7

About methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 4234254) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID4234254
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOc1ccccc1CNc1nc2nc(C)c(CC(=O)OC)c(=O)n2[nH]1
InChIInChI=1S/C18H21N5O4/c1-4-27-14-8-6-5-7-12(14)10-19-17-21-18-20-11(2)13(9-15(24)26-3)16(25)23(18)22-17/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21,22)
InChIKeyBUTZEECRFNIYMW-UHFFFAOYSA-N
XLogP1.45
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 4234254) is methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is CCOc1ccccc1CNc1nc2nc(C)c(CC(=O)OC)c(=O)n2[nH]1.
What is the InChIKey of methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is BUTZEECRFNIYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-4-27-14-8-6-5-7-12(14)10-19-17-21-18-20-11(2)13(9-15(24)26-3)16(25)23(18)22-17/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 371.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-ethoxyphenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 4234254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).