ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate

C15H17N3O2 — CID 23435499

IUPACethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2ccnc(N)n2)cc1
InChIInChI=1S/C15H17N3O2/c1-2-20-14(19)12-6-3-11(4-7-12)5-8-13-9-10-17-15(16)18-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H2,16,17,18)
InChIKeyJBSRGJVMRKPAGE-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate

ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate (PubChem CID 23435499) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate
PubChem CID23435499
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2ccnc(N)n2)cc1
InChIInChI=1S/C15H17N3O2/c1-2-20-14(19)12-6-3-11(4-7-12)5-8-13-9-10-17-15(16)18-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H2,16,17,18)
InChIKeyJBSRGJVMRKPAGE-UHFFFAOYSA-N
XLogP2.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate (CID 23435499) is ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate is CCOC(=O)c1ccc(CCc2ccnc(N)n2)cc1.
What is the InChIKey of ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate?
The InChIKey is JBSRGJVMRKPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-20-14(19)12-6-3-11(4-7-12)5-8-13-9-10-17-15(16)18-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate?
ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-aminopyrimidin-4-yl)ethyl]benzoate is sourced from PubChem (CID 23435499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).