methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate

C18H20N6O3 — CID 57390939

IUPACmethyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIInChI=1S/C18H20N6O3/c1-12-20-8-14(18(19)21-12)9-24-10-15(22-23-24)11-27-16-5-3-13(4-6-16)7-17(25)26-2/h3-6,8,10H,7,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyQVQMDBOXMJHFIU-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.30
Rot. Bonds7

About methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate

methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate (PubChem CID 57390939) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate
PubChem CID57390939
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Namemethyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIInChI=1S/C18H20N6O3/c1-12-20-8-14(18(19)21-12)9-24-10-15(22-23-24)11-27-16-5-3-13(4-6-16)7-17(25)26-2/h3-6,8,10H,7,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyQVQMDBOXMJHFIU-UHFFFAOYSA-N
XLogP1.30
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate (CID 57390939) is methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1.
What is the InChIKey of methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate?
The InChIKey is QVQMDBOXMJHFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12-20-8-14(18(19)21-12)9-24-10-15(22-23-24)11-27-16-5-3-13(4-6-16)7-17(25)26-2/h3-6,8,10H,7,9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate?
methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate has a molecular weight of 368.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 57390939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).