methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate

C16H15F2N5O2 — CID 75444436

IUPACmethyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(F)c(F)c1)c1cc(C)nc2ncnn12
InChIInChI=1S/C16H15F2N5O2/c1-10-5-14(23-16(21-10)19-9-20-23)22(8-15(24)25-2)7-11-3-4-12(17)13(18)6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyFRGMKWQBIWTEQR-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate

methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate (PubChem CID 75444436) has the molecular formula C16H15F2N5O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
PubChem CID75444436
Molecular FormulaC16H15F2N5O2
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(F)c(F)c1)c1cc(C)nc2ncnn12
InChIInChI=1S/C16H15F2N5O2/c1-10-5-14(23-16(21-10)19-9-20-23)22(8-15(24)25-2)7-11-3-4-12(17)13(18)6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyFRGMKWQBIWTEQR-UHFFFAOYSA-N
XLogP1.89
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate (CID 75444436) is methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate is COC(=O)CN(Cc1ccc(F)c(F)c1)c1cc(C)nc2ncnn12.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?
The InChIKey is FRGMKWQBIWTEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2/c1-10-5-14(23-16(21-10)19-9-20-23)22(8-15(24)25-2)7-11-3-4-12(17)13(18)6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?
methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate has a molecular weight of 347.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate is sourced from PubChem (CID 75444436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).