ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate

C18H20N6O3 — CID 57396221

IUPACethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIInChI=1S/C18H20N6O3/c1-3-26-18(25)13-4-6-16(7-5-13)27-11-15-10-24(23-22-15)9-14-8-20-12(2)21-17(14)19/h4-8,10H,3,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyBCERJDNUDCCYHQ-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.76
Rot. Bonds7

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

ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate (PubChem CID 57396221) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate
PubChem CID57396221
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Nameethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIInChI=1S/C18H20N6O3/c1-3-26-18(25)13-4-6-16(7-5-13)27-11-15-10-24(23-22-15)9-14-8-20-12(2)21-17(14)19/h4-8,10H,3,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyBCERJDNUDCCYHQ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate (CID 57396221) is ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1.
What is the InChIKey of ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate?
The InChIKey is BCERJDNUDCCYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-3-26-18(25)13-4-6-16(7-5-13)27-11-15-10-24(23-22-15)9-14-8-20-12(2)21-17(14)19/h4-8,10H,3,9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate?
ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate has a molecular weight of 368.40 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 57396221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).