2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C18H20FN5O3 — CID 8914376

IUPAC2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCCOc1ccccc1F
InChIInChI=1S/C18H20FN5O3/c1-11-13(12(2)24-18(21-11)22-17(20)23-24)7-8-16(25)27-10-9-26-15-6-4-3-5-14(15)19/h3-6H,7-10H2,1-2H3,(H2,20,23)
InChIKeyIZRMFFWXARVMJP-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.02
Rot. Bonds7

About 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8914376) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8914376
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCCOc1ccccc1F
InChIInChI=1S/C18H20FN5O3/c1-11-13(12(2)24-18(21-11)22-17(20)23-24)7-8-16(25)27-10-9-26-15-6-4-3-5-14(15)19/h3-6H,7-10H2,1-2H3,(H2,20,23)
InChIKeyIZRMFFWXARVMJP-UHFFFAOYSA-N
XLogP2.02
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8914376) is 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is IZRMFFWXARVMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-11-13(12(2)24-18(21-11)22-17(20)23-24)7-8-16(25)27-10-9-26-15-6-4-3-5-14(15)19/h3-6H,7-10H2,1-2H3,(H2,20,23).
What are the key properties of 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 373.39 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8914376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).